N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine

C15H23N3S — CID 62583736

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H23N3S/c1-12(2)6-5-9-16-10-11-19-15-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,17,18)
InChIKeyRYKGLPBIUCIFCL-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.68
Rot. Bonds8

About N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine (PubChem CID 62583736) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
PubChem CID62583736
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C15H23N3S/c1-12(2)6-5-9-16-10-11-19-15-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,17,18)
InChIKeyRYKGLPBIUCIFCL-UHFFFAOYSA-N
XLogP3.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.68
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

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 62585057
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
N-[3-(1H-benzimidazol-2-yl)propyl]-3-methylbutan-1-amine
CID 83961836
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine (CID 62583736) is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine is CC(C)CCCNCCSc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine?
The InChIKey is RYKGLPBIUCIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12(2)6-5-9-16-10-11-19-15-17-13-7-3-4-8-14(13)18-15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine?
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine has a molecular weight of 277.44 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 62583736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).