(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride

C8H11ClN4O2S — CID 134117528

IUPAC(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N4O2S.ClH/c9-6-2-1-5(4-15-8(10)11)3-7(6)12(13)14;/h1-3H,4,9H2,(H3,10,11);1H
InChIKeyHPSLFMWWTYQJMY-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.73
Rot. Bonds3

About (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride

(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 134117528) has the molecular formula C8H11ClN4O2S and a molecular weight of 262.72 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID134117528
Molecular FormulaC8H11ClN4O2S
Molecular Weight262.72 g/mol
Exact Mass262.03
IUPAC Name(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N4O2S.ClH/c9-6-2-1-5(4-15-8(10)11)3-7(6)12(13)14;/h1-3H,4,9H2,(H3,10,11);1H
InChIKeyHPSLFMWWTYQJMY-UHFFFAOYSA-N
XLogP1.73
TPSA119.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
CID 53313725
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861
(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
CID 118705720
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
(5-nitrothiophen-2-yl)methyl carbamimidothioate
CID 97355945

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride (CID 134117528) is (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is HPSLFMWWTYQJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S.ClH/c9-6-2-1-5(4-15-8(10)11)3-7(6)12(13)14;/h1-3H,4,9H2,(H3,10,11);1H.
What are the key properties of (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride?
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 262.72 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 134117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).