3-amino-5-hydroxybenzenecarbothioic S-acid

C7H7NO2S — CID 171904469

IUPAC3-amino-5-hydroxybenzenecarbothioic S-acid
SMILESNc1cc(O)cc(C(=O)S)c1
InChIInChI=1S/C7H7NO2S/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
InChIKeyGKERNUXTYJMZRW-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.04
Rot. Bonds1

About 3-amino-5-hydroxybenzenecarbothioic S-acid

3-amino-5-hydroxybenzenecarbothioic S-acid (PubChem CID 171904469) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 3-amino-5-hydroxybenzenecarbothioic S-acid.

Molecular Properties

Compound Name3-amino-5-hydroxybenzenecarbothioic S-acid
PubChem CID171904469
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name3-amino-5-hydroxybenzenecarbothioic S-acid
SMILESNc1cc(O)cc(C(=O)S)c1
InChIInChI=1S/C7H7NO2S/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
InChIKeyGKERNUXTYJMZRW-UHFFFAOYSA-N
XLogP1.04
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 143667983
4-aminobenzenecarbothioic S-acid
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3-amino-5-nitrosophenol
CID 89174248
3,5-diaminobenzoic acid;hydrochloride
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5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
N-(4-amino-2,6-dimethylphenyl)-3,5-dihydroxybenzamide
CID 107702239
3-amino-5-hydroxybenzenesulfonic acid
CID 19969116
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
3,5-dihydroxybenzoic acid
CID 66745884
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
[amino-[3-amino-5-[amino(azaniumylidene)methyl]phenyl]methylidene]azanium
CID 7084133
3-amino-5-trimethylsilylphenol
CID 150605084

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxybenzenecarbothioic S-acid?
The IUPAC name of 3-amino-5-hydroxybenzenecarbothioic S-acid (CID 171904469) is 3-amino-5-hydroxybenzenecarbothioic S-acid.
What is the SMILES notation for 3-amino-5-hydroxybenzenecarbothioic S-acid?
The canonical SMILES for 3-amino-5-hydroxybenzenecarbothioic S-acid is Nc1cc(O)cc(C(=O)S)c1.
What is the InChIKey of 3-amino-5-hydroxybenzenecarbothioic S-acid?
The InChIKey is GKERNUXTYJMZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11).
What are the key properties of 3-amino-5-hydroxybenzenecarbothioic S-acid?
3-amino-5-hydroxybenzenecarbothioic S-acid has a molecular weight of 169.21 g/mol, XLogP of 1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxybenzenecarbothioic S-acid is sourced from PubChem (CID 171904469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).