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

C13H19N3S — CID 115224402

IUPAC2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol
SMILESCc1nc2ccc(CCN(C)CCS)cc2[nH]1
InChIInChI=1S/C13H19N3S/c1-10-14-12-4-3-11(9-13(12)15-10)5-6-16(2)7-8-17/h3-4,9,17H,5-8H2,1-2H3,(H,14,15)
InChIKeyPEHMWFLOVURDOS-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.28
Rot. Bonds5

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

2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol (PubChem CID 115224402) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol
PubChem CID115224402
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol
SMILESCc1nc2ccc(CCN(C)CCS)cc2[nH]1
InChIInChI=1S/C13H19N3S/c1-10-14-12-4-3-11(9-13(12)15-10)5-6-16(2)7-8-17/h3-4,9,17H,5-8H2,1-2H3,(H,14,15)
InChIKeyPEHMWFLOVURDOS-UHFFFAOYSA-N
XLogP2.28
TPSA31.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.28
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

methyl 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]acetate
CID 115233172
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
CID 115224401
6-(2-bromoethyl)-2-methyl-1H-benzimidazole;ethane
CID 90818369
2-chloro-N-methyl-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]acetamide
CID 115162214
3-N-methyl-3-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]butane-1,3-diamine
CID 117040485
[methyl-[(2-methyl-3H-benzimidazol-5-yl)methyl]amino]methanol
CID 115229198
3-amino-N-methyl-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 115153098
2-[methyl(2-naphthalen-2-ylethyl)amino]ethanethiol
CID 115224440
N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167417
N-methyl-4-(2-methyl-3H-benzimidazol-5-yl)butan-1-amine
CID 96671773
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-2-ol
CID 116928691

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol?
The IUPAC name of 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol (CID 115224402) is 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol.
What is the SMILES notation for 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol?
The canonical SMILES for 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol is Cc1nc2ccc(CCN(C)CCS)cc2[nH]1.
What is the InChIKey of 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol?
The InChIKey is PEHMWFLOVURDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10-14-12-4-3-11(9-13(12)15-10)5-6-16(2)7-8-17/h3-4,9,17H,5-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol?
2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol has a molecular weight of 249.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]ethanethiol is sourced from PubChem (CID 115224402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).