N-Boc thiourea

HCID 4095660
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
268551-65-1
Standard SMILES
CC(C)(C)OC(=O)NC(N)=S
InChIKey
JKXQTODLIZBUDE-UHFFFAOYSA-N
Molecular formula
C6H12N2O2S
Average molar mass
176.24 g/mol
Monoisotopic mass
176.06194862

Names & identifiers

Preferred name
N-Boc thiourea
IUPAC
tert-butyl N-carbamothioylcarbamate
English name
N-BOC THIOUREA 97
Molecular formula
C6H12N2O2S
Molecular weight
176.24

Names & synonyms

N-Boc thioureaRefChem:829304627-689-6N-Boc-thiourea268551-65-1Tert-butyl N-carbamothioylcarbamatetert-Butyl carbamothioylcarbamateN-Boc-thiourea, 97%N-tert-butoxycarbonylthioureaMFCD04039987C6H12N2O2SN-tert-butoxycarbonyl-thiourea
Show more names
N-Boc-thiourea 97%N-BOC-thiourea - [B1443]tert-butyl thiocarbamoylcarbamateert-butylN-carbamothioylcarbamateCarbamic acid,N-(aminothioxomethyl)-, 1,1-dimethylethyl ester
tert-ButylcarbamothioylcarbamateSCHEMBL1616863DTXSID50399259AKOS025310544W16172mono-boc-thioureaN-Boc thiourea 97FT-0685263

Database identifiers

CAS
268551-65-1
PubChem CID
4095660
DTXSID
DTXSID50399259
EC Number
627-689-6
Nikkaji
J1.754.219B

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
96.4 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
11

Physicochemical properties

Melting point
142 °C · 142 °C (dec.) (lit.)
Density
1.186 · 1.186±0.06 g/cm3(Predicted)
storage temp.
-20 °C, · -20°C, stored under nitrogen, away from moisture
form
Powder
pka
7.67 · 7.67±0.70(Predicted)
color
Off-white

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk
3
risk_code
42/43
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Applications

UsesN-Boc-thiourea is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.

Upstream & downstream products

Suppliers42 total

上海康恩博医药科技有限公司17510465506 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

6 records
New reaction record

Compound notes

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