Allylthiourea - CAS 109-57-9

Catalog:	BB002512
Product Name:	Allylthiourea
CAS:	109-57-9
Synonyms:	prop-2-enylthiourea

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Computed Properties

IUPAC Name:	prop-2-enylthiourea
Description:	Allylthiourea is a metabolic inhibitor that selective inhibits ammonia oxidation.
Molecular Weight:	116.18
Molecular Formula:	C4H8N2S
Canonical SMILES:	C=CCNC(=S)N
InChI:	InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
InChI Key:	HTKFORQRBXIQHD-UHFFFAOYSA-N
Boiling Point:	191.3 ℃ at 760 mmHg
Melting Point:	158 to 172 °F
Purity:	> 98 %
Density:	1.084 g/cm³
Solubility:	>17.4 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	Allylthiourea is a white crystalline solid with a slight garlic odor
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00004940
LogP:	1.09680

Publication Number	Title	Priority Date
CN-113477241-A	Ternary composite photocatalyst and preparation method and application thereof	20210907
CN-113371835-A	Method for representing sewage shortcut nitrification and denitrification stability based on SOUR online detection	20210713
CN-113477105-A	Preparation method and application of composite membrane containing sulfydryl	20210630
CN-113318711-A	Preparation method of coupled phosphorus removal microspheres and product thereof	20210622
CN-113429313-A	Preparation method of acetone oxime methyl ether	20210609

PMID	Publication Date	Title	Journal
22644483	20121101	Ecophysiology of an ammonia-oxidizing archaeon adapted to low-salinity habitats	Microbial ecology
22884733	20121015	Isolation and characterization of a facultative methanotroph degrading malodor-causing volatile sulfur compounds	Journal of hazardous materials
22402397	20120901	Evidence for the direct oxidation of organic nitrogen to N2 gas in the Arabian Sea	The ISME journal
22072124	20120501	Growth of ammonia-oxidizing archaea and bacteria in cattle manure compost under various temperatures and ammonia concentrations	Microbial ecology
22720411	20120401	Impact of solid retention time and nitrification capacity on the ability of activated sludge to remove pharmaceuticals	Environmental technology

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GHS Hazard Statement:	H301 (99.48%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	79.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.04081944
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	116.04081944
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2