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

C13H19N3S — CID 62582637

IUPACN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
SMILESCCCCNCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3S/c1-2-3-8-14-9-10-17-13-15-11-6-4-5-7-12(11)16-13/h4-7,14H,2-3,8-10H2,1H3,(H,15,16)
InChIKeySGVKIDKEPUCJOY-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.04
Rot. Bonds7

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

N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine (PubChem CID 62582637) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
PubChem CID62582637
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
SMILESCCCCNCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3S/c1-2-3-8-14-9-10-17-13-15-11-6-4-5-7-12(11)16-13/h4-7,14H,2-3,8-10H2,1H3,(H,15,16)
InChIKeySGVKIDKEPUCJOY-UHFFFAOYSA-N
XLogP3.04
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.04
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]-4-methylpentan-1-amine
CID 62583736
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 62585057
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine
CID 10408288
2-(1H-benzimidazol-2-ylsulfanyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62583732

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine (CID 62582637) is N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine is CCCCNCCSc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine?
The InChIKey is SGVKIDKEPUCJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-3-8-14-9-10-17-13-15-11-6-4-5-7-12(11)16-13/h4-7,14H,2-3,8-10H2,1H3,(H,15,16).
What are the key properties of N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine?
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine has a molecular weight of 249.38 g/mol, XLogP of 3.04, 7 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]butan-1-amine is sourced from PubChem (CID 62582637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).