2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol

C12H17N3S — CID 115224401

IUPAC2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
SMILESCN(CCS)CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H17N3S/c1-15(6-7-16)5-4-10-2-3-11-12(8-10)14-9-13-11/h2-3,8-9,16H,4-7H2,1H3,(H,13,14)
InChIKeyANSQSQUTUAFIHG-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.97
Rot. Bonds5

About 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol

2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol (PubChem CID 115224401) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
PubChem CID115224401
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
SMILESCN(CCS)CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H17N3S/c1-15(6-7-16)5-4-10-2-3-11-12(8-10)14-9-13-11/h2-3,8-9,16H,4-7H2,1H3,(H,13,14)
InChIKeyANSQSQUTUAFIHG-UHFFFAOYSA-N
XLogP1.97
TPSA31.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3H-benzimidazol-5-yl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 115203481
3-N-[2-(3H-benzimidazol-5-yl)ethyl]-3-N-methylpropane-1,2,3-triamine
CID 115120132
1-[[2-(3H-benzimidazol-5-yl)ethyl-methylamino]methyl]cyclopropan-1-amine
CID 115257071
2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol
CID 115224402
6-(3-methylbutyl)-1H-benzimidazole
CID 58439474
N'-[2-(3H-benzimidazol-5-yl)ethyl]-N'-methyloxamide
CID 115192241
2-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115124633
6-(2-fluoroethyl)-1H-benzimidazole
CID 139795437
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
6-pentyl-1H-benzimidazole
CID 58767911
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide
CID 115173373
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol?
The IUPAC name of 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol (CID 115224401) is 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol.
What is the SMILES notation for 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol?
The canonical SMILES for 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol is CN(CCS)CCc1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol?
The InChIKey is ANSQSQUTUAFIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-15(6-7-16)5-4-10-2-3-11-12(8-10)14-9-13-11/h2-3,8-9,16H,4-7H2,1H3,(H,13,14).
What are the key properties of 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol?
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol has a molecular weight of 235.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol is sourced from PubChem (CID 115224401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).