2-Methylpropanethioamide - CAS 13515-65-6

Catalog:	BB008088
Product Name:	2-Methylpropanethioamide
CAS:	13515-65-6
Synonyms:	2-methylpropanethioamide; 2-methylpropanethioamide

Technical Data

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Computed Properties

IUPAC Name:	2-methylpropanethioamide
Description:	A useful synthetic intermediate.
Molecular Weight:	103.19
Molecular Formula:	C4H9NS
Canonical SMILES:	CC(C)C(=S)N
InChI:	InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
InChI Key:	NPCLRBQYESMUPD-UHFFFAOYSA-N
Boiling Point:	147.4 °C at 760 mmHg
Density:	0.995 g/cm³
Storage:	Keep in dark place, Sealed in dry, Room Temperature
LogP:	1.62880

Publication Number	Title	Priority Date
WO-2015138895-A1	Hepatitis b core protein allosteric modulators	20140313
WO-2013152275-A2	Hole carrier layer for organic photovoltaic device	20120405
EP-2831074-A1	Novel pyrazolopyrimidines	20120329
US-2013261105-A1	Novel pyrazolopyrimidines	20120329
US-9029360-B2	Pyrazolopyrimidines as metabotropic glutamate 5 receptor antagonists	20120329

PMID	Publication Date	Title	Journal
22040299	20111219	Metabolomic screening and identification of the bioactivation pathways of ritonavir	Chemical research in toxicology

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Related Functional Groups

Sulfur Compounds

[2006276-82-8]
[3-(N,N-Dimethylsulfamoyl)phenyl]methanesulfonyl Chloride
[6633-90-5]
1,4-Butanedithiol diacetate
[85-47-2]
1-Naphthalenesulfonic acid
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[2039-96-5]
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	58.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	103.04557046
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	103.04557046
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8