3H-benzimidazol-5-ylcarbamothioic S-acid

C8H7N3OS — CID 115169734

IUPAC3H-benzimidazol-5-ylcarbamothioic S-acid
SMILESO=C(S)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C8H7N3OS/c12-8(13)11-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H2,11,12,13)
InChIKeyHBRYUZGGBOPIPZ-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.02
Rot. Bonds1

About 3H-benzimidazol-5-ylcarbamothioic S-acid

3H-benzimidazol-5-ylcarbamothioic S-acid (PubChem CID 115169734) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 3H-benzimidazol-5-ylcarbamothioic S-acid.

Molecular Properties

Compound Name3H-benzimidazol-5-ylcarbamothioic S-acid
PubChem CID115169734
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name3H-benzimidazol-5-ylcarbamothioic S-acid
SMILESO=C(S)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C8H7N3OS/c12-8(13)11-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H2,11,12,13)
InChIKeyHBRYUZGGBOPIPZ-UHFFFAOYSA-N
XLogP2.02
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
N-(3H-benzimidazol-5-yl)prop-2-enamide
CID 4318258
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
N-(3H-benzimidazol-5-yl)-3-chloropropanamide
CID 110460990
N-(3H-benzimidazol-5-yl)pyridine-4-carboxamide;hydrochloride
CID 110778958
N-(3H-benzimidazol-5-yl)-4-hydroxybutanamide
CID 115162816
N-(3H-benzimidazol-5-yl)-4-(methylamino)benzamide
CID 115161081
N-(3H-benzimidazol-5-yl)-2-isocyanoacetamide
CID 108814811
1-(3H-benzimidazol-5-yl)-3-(cyclopentylidenemethyl)urea
CID 108913655
N-(3H-benzimidazol-5-yl)-2-(ethylamino)acetamide
CID 115157714

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-ylcarbamothioic S-acid?
The IUPAC name of 3H-benzimidazol-5-ylcarbamothioic S-acid (CID 115169734) is 3H-benzimidazol-5-ylcarbamothioic S-acid.
What is the SMILES notation for 3H-benzimidazol-5-ylcarbamothioic S-acid?
The canonical SMILES for 3H-benzimidazol-5-ylcarbamothioic S-acid is O=C(S)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazol-5-ylcarbamothioic S-acid?
The InChIKey is HBRYUZGGBOPIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-8(13)11-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H2,11,12,13).
What are the key properties of 3H-benzimidazol-5-ylcarbamothioic S-acid?
3H-benzimidazol-5-ylcarbamothioic S-acid has a molecular weight of 193.23 g/mol, XLogP of 2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-ylcarbamothioic S-acid is sourced from PubChem (CID 115169734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).