(3H-benzimidazol-5-ylmethylamino)methanethiol

C9H11N3S — CID 115227972

IUPAC(3H-benzimidazol-5-ylmethylamino)methanethiol
SMILESSCNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C9H11N3S/c13-6-10-4-7-1-2-8-9(3-7)12-5-11-8/h1-3,5,10,13H,4,6H2,(H,11,12)
InChIKeyKOTLKAYDXQBALK-UHFFFAOYSA-N
MW193.28 g/mol
LogP1.54
Rot. Bonds3

About (3H-benzimidazol-5-ylmethylamino)methanethiol

(3H-benzimidazol-5-ylmethylamino)methanethiol (PubChem CID 115227972) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is (3H-benzimidazol-5-ylmethylamino)methanethiol.

Molecular Properties

Compound Name(3H-benzimidazol-5-ylmethylamino)methanethiol
PubChem CID115227972
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name(3H-benzimidazol-5-ylmethylamino)methanethiol
SMILESSCNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C9H11N3S/c13-6-10-4-7-1-2-8-9(3-7)12-5-11-8/h1-3,5,10,13H,4,6H2,(H,11,12)
InChIKeyKOTLKAYDXQBALK-UHFFFAOYSA-N
XLogP1.54
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3H-benzimidazol-5-ylmethylamino)ethanethiol
CID 115223998
N'-(3H-benzimidazol-5-ylmethyl)-N-methylmethanediamine
CID 115226891
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
CID 115131027
1-(3H-benzimidazol-5-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 141086275
N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
1-(3H-benzimidazol-5-yl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]methanamine
CID 115246193
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
CID 115257391
2-amino-N-(3H-benzimidazol-5-ylmethyl)acetamide
CID 82491860
N-(3H-benzimidazol-5-ylmethyl)-2-chloroacetamide
CID 146094481
6-(2-fluoroethyl)-1H-benzimidazole
CID 139795437
6-(2,2-dimethylpropyl)-1H-benzimidazole
CID 58236536

Frequently Asked Questions

What is the IUPAC name of (3H-benzimidazol-5-ylmethylamino)methanethiol?
The IUPAC name of (3H-benzimidazol-5-ylmethylamino)methanethiol (CID 115227972) is (3H-benzimidazol-5-ylmethylamino)methanethiol.
What is the SMILES notation for (3H-benzimidazol-5-ylmethylamino)methanethiol?
The canonical SMILES for (3H-benzimidazol-5-ylmethylamino)methanethiol is SCNCc1ccc2nc[nH]c2c1.
What is the InChIKey of (3H-benzimidazol-5-ylmethylamino)methanethiol?
The InChIKey is KOTLKAYDXQBALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c13-6-10-4-7-1-2-8-9(3-7)12-5-11-8/h1-3,5,10,13H,4,6H2,(H,11,12).
What are the key properties of (3H-benzimidazol-5-ylmethylamino)methanethiol?
(3H-benzimidazol-5-ylmethylamino)methanethiol has a molecular weight of 193.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3H-benzimidazol-5-ylmethylamino)methanethiol is sourced from PubChem (CID 115227972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).