2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid

C8H6N2O2S — CID 703333

IUPAC2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKeyDCRZVUIGGYMOBI-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.92
Rot. Bonds1

About 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid

2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 703333) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID703333
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKeyDCRZVUIGGYMOBI-UHFFFAOYSA-N
XLogP1.92
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
CID 652224
2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
CID 780757
4-(3-Cinnamoyl-2-thioureido)benzoic acid
CID 960740
4-(Acetylamino)-3-aminobenzoic acid
CID 446367
3-Amino-4-(4-methylanilino)benzoic acid
CID 871516
4-(3-Benzyl-thioureido)-benzoic acid
CID 781886
3-Amino-4-phenylamino-benzoic acid
CID 773821
1-(3-Carboxyphenyl)-2-thiourea
CID 820575
3,4-Diacetamidobenzoic acid
CID 2735923
3-Amino-4-(ethylamino)benzoic acid
CID 854428

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid (CID 703333) is 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is DCRZVUIGGYMOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13).
What are the key properties of 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid?
2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 194.22 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 703333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).