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

C16H25N3S — CID 62585057

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H25N3S/c1-3-4-5-8-13(2)17-11-12-20-16-18-14-9-6-7-10-15(14)19-16/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H,18,19)
InChIKeyYNCQYLZGYGAZBJ-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.21
Rot. Bonds9

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

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine (PubChem CID 62585057) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
PubChem CID62585057
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H25N3S/c1-3-4-5-8-13(2)17-11-12-20-16-18-14-9-6-7-10-15(14)19-16/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H,18,19)
InChIKeyYNCQYLZGYGAZBJ-UHFFFAOYSA-N
XLogP4.21
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.21
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

4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
N-[2-(1H-imidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 107782431
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
N-[2-(2-fluorophenyl)sulfanylethyl]heptan-2-amine
CID 60688009

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine (CID 62585057) is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine is CCCCCC(C)NCCSc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
The InChIKey is YNCQYLZGYGAZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-4-5-8-13(2)17-11-12-20-16-18-14-9-6-7-10-15(14)19-16/h6-7,9-10,13,17H,3-5,8,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine?
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine has a molecular weight of 291.46 g/mol, XLogP of 4.21, 9 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]heptan-2-amine is sourced from PubChem (CID 62585057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).