N-Boc-thiourea - CAS 268551-65-1

Catalog:	BB019382
Product Name:	N-Boc-thiourea
CAS:	268551-65-1
Synonyms:	tert-butyl N-carbamothioylcarbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-carbamothioylcarbamate
Description:	N-Boc-thiourea (CAS# 268551-65-1) is a useful research chemical.
Molecular Weight:	176.24
Molecular Formula:	C6H12N2O2S
Canonical SMILES:	CC(C)(C)OC(=O)NC(=S)N
InChI:	InChI=1S/C6H12N2O2S/c1-6(2,3)10-5(9)8-4(7)11/h1-3H3,(H3,7,8,9,11)
InChI Key:	JKXQTODLIZBUDE-UHFFFAOYSA-N
Purity:	90 %
Density:	1.186 g/cm³
MDL:	MFCD04039987
LogP:	1.84590

Publication Number	Title	Priority Date
CN-113185451-A	Memantine urea derivative and preparation method and application thereof	20210428
CN-112979881-A	Macromolecule and composition for promoting anticancer drug intake and application thereof in preparing anticancer drugs	20191216
WO-2021121068-A1	Macromolecule for promoting intake of anticancer drug, and composition containing same and use thereof in preparation of anticancer drug	20191216
EP-3777857-A1	Targeting wnk1 in blood cancers	20190812
WO-2021028438-A1	Targeting wnk1 in blood cancers	20190812

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.06194880
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	176.06194880
Rotatable Bond Count:	2
Topological Polar Surface Area:	96.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3