3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine

C11H15N3S — CID 66220038

IUPAC3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H15N3S/c12-6-3-7-15-8-11-13-9-4-1-2-5-10(9)14-11/h1-2,4-5H,3,6-8,12H2,(H,13,14)
InChIKeyLPFQHRATNZRXIW-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.14
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine

3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine (PubChem CID 66220038) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
PubChem CID66220038
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
SMILESNCCCSCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H15N3S/c12-6-3-7-15-8-11-13-9-4-1-2-5-10(9)14-11/h1-2,4-5H,3,6-8,12H2,(H,13,14)
InChIKeyLPFQHRATNZRXIW-UHFFFAOYSA-N
XLogP2.14
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
CID 18811154
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
CID 18879570
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
N'-[3-(1H-benzimidazol-2-yl)propyl]propane-1,3-diamine
CID 83961805
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
N'-(1H-benzimidazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 115319140
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine (CID 66220038) is 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine is NCCCSCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine?
The InChIKey is LPFQHRATNZRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c12-6-3-7-15-8-11-13-9-4-1-2-5-10(9)14-11/h1-2,4-5H,3,6-8,12H2,(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine?
3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine has a molecular weight of 221.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine is sourced from PubChem (CID 66220038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).