Basic information
- CAS
4357-96-4- Standard SMILES
Cl.N=C(N)SCc1ccc([N+](=O)[O-])cc1- InChIKey
XLXMUFLBCRDKMJ-UHFFFAOYSA-N- Molecular formula
- C8H10ClN3O2S
- Average molar mass
- 247.7 g/mol
- Monoisotopic mass
- 247.0182254
Names & identifiers
- Preferred name
- Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
- IUPAC
- (4-nitrophenyl)methyl carbamimidothioate;hydrochloride
- English name
- Amino[(4-nitrobenzyl)sulfanyl]methaniminium chloride
- Molecular formula
- C8H10ClN3O2S
- Molecular weight
- 247.7019
Names & synonyms
4357-96-4Pseudourea, 2-(p-nitrobenzyl)-2-thio-, hydrochlorideDTXSID30195877RefChem:574066DTXCID70118368Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)4-Nitrobenzyl thiopseudourea hydrochloride4-nitrobenzyl imidothiocarbamate hydrochlorideUSAF PD-234-Nitrobenzyl carbamimidothioate hydrochloride2-(p-Nitrobenzyl)-2-thiopseudourea monohydrochlorideNSC-3850
Show more names
SUMATRIPTAN IMPURITY 6 HCL2-(4-nitrobenzyl)isothiouronium hydrochloride2-(4-NITROBENZYL)-2-THIOPSEUDOUREA HYDROCHLORIDEAmino[(4-nitrobenzyl)sulfanyl]methaniminium chloride
(4-nitrophenyl)methyl carbamimidothioate;hydrochlorideMFCD00035413NSC-114527{[(4-nitrophenyl)methyl]sulfanyl}methanimidamide hydrochlorideWLN: MUYZS1R DNW &GHNSC 3850CHEMBL12243962-[(4-nitrophenyl)methyl]isothiourea
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
Uses2-(4-Nitrobenzyl)-2-thiopseudourea Hydrochloride is used in preparation of indoleamine dioxygenase and study SAR of benzylisothiourea derivatives.
Upstream & downstream products
Downstream products
Suppliers7 total
孟成科技（上海）有限公司400-820-6829 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
上海华默西医药科技有限公司021-+86-021-38228826 · [email protected]
深圳市华信医药科技有限公司15671363360 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
Related reactions
1 records
Compound notes
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