3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine

C11H15N3S — CID 61386461

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
SMILESCNCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H15N3S/c1-12-7-4-8-15-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)
InChIKeyFERMGHYIDGRIGS-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.26
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine

3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine (PubChem CID 61386461) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
PubChem CID61386461
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
SMILESCNCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C11H15N3S/c1-12-7-4-8-15-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)
InChIKeyFERMGHYIDGRIGS-UHFFFAOYSA-N
XLogP2.26
TPSA40.71 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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
3-(1H-benzimidazol-2-ylsulfanyl)propyl-trimethylazanium;bromide;hydrobromide
CID 5351691
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine (CID 61386461) is 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine is CNCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
The InChIKey is FERMGHYIDGRIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-12-7-4-8-15-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine?
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine has a molecular weight of 221.33 g/mol, XLogP of 2.26, 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-ylsulfanyl)-N-methylpropan-1-amine is sourced from PubChem (CID 61386461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).