2-(3H-benzimidazol-5-ylmethylamino)ethanethiol

C10H13N3S — CID 115223998

IUPAC2-(3H-benzimidazol-5-ylmethylamino)ethanethiol
SMILESSCCNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C10H13N3S/c14-4-3-11-6-8-1-2-9-10(5-8)13-7-12-9/h1-2,5,7,11,14H,3-4,6H2,(H,12,13)
InChIKeyVGSQBLPDXVDFMD-UHFFFAOYSA-N
MW207.30 g/mol
LogP1.58
Rot. Bonds4

About 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol

2-(3H-benzimidazol-5-ylmethylamino)ethanethiol (PubChem CID 115223998) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylmethylamino)ethanethiol
PubChem CID115223998
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name2-(3H-benzimidazol-5-ylmethylamino)ethanethiol
SMILESSCCNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C10H13N3S/c14-4-3-11-6-8-1-2-9-10(5-8)13-7-12-9/h1-2,5,7,11,14H,3-4,6H2,(H,12,13)
InChIKeyVGSQBLPDXVDFMD-UHFFFAOYSA-N
XLogP1.58
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
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)-2-chloroacetamide
CID 146094481
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
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
CID 115224401
6-(2-fluoroethyl)-1H-benzimidazole
CID 139795437

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol?
The IUPAC name of 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol (CID 115223998) is 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol?
The canonical SMILES for 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol is SCCNCc1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol?
The InChIKey is VGSQBLPDXVDFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c14-4-3-11-6-8-1-2-9-10(5-8)13-7-12-9/h1-2,5,7,11,14H,3-4,6H2,(H,12,13).
What are the key properties of 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol?
2-(3H-benzimidazol-5-ylmethylamino)ethanethiol has a molecular weight of 207.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylmethylamino)ethanethiol is sourced from PubChem (CID 115223998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).