N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine

C24H31N3S — CID 10408288

IUPACN-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine
SMILESCCCCCCCNCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C24H31N3S/c1-2-3-4-5-12-17-25-18-19-28-24-26-22(20-13-8-6-9-14-20)23(27-24)21-15-10-7-11-16-21/h6-11,13-16,25H,2-5,12,17-19H2,1H3,(H,26,27)
InChIKeyYKWXDGISWYCMGV-UHFFFAOYSA-N
MW393.60 g/mol
LogP6.40
Rot. Bonds12

About N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine

N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine (PubChem CID 10408288) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine.

Molecular Properties

Compound NameN-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine
PubChem CID10408288
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC NameN-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine
SMILESCCCCCCCNCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C24H31N3S/c1-2-3-4-5-12-17-25-18-19-28-24-26-22(20-13-8-6-9-14-20)23(27-24)21-15-10-7-11-16-21/h6-11,13-16,25H,2-5,12,17-19H2,1H3,(H,26,27)
InChIKeyYKWXDGISWYCMGV-UHFFFAOYSA-N
XLogP6.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.40
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

5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(4-phenylbutyl)pentan-1-amine
CID 10389955
2-[2-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentylamino]ethoxy]ethanol
CID 10477514
N-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propyl]decanamide
CID 5099566
1-butyl-3-[3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propyl]urea
CID 3672344
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-(4-phenylphenyl)urea
CID 10100542
2-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-nitrosopentyl]sulfanyl-4,5-diphenyl-1H-imidazole
CID 57034417
[10-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-5-ethyldecyl]urea
CID 142655134
2-[(E)-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]but-2-enyl]sulfanyl-4,5-diphenyl-1H-imidazole
CID 23175626
1-[2-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethoxy]ethyl]-1-heptyl-3-propan-2-ylurea
CID 10098261
2-[4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]but-2-ynylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 23175662
3-(4-cyanophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
CID 19021734

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine?
The IUPAC name of N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine (CID 10408288) is N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine.
What is the SMILES notation for N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine?
The canonical SMILES for N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine is CCCCCCCNCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine?
The InChIKey is YKWXDGISWYCMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-2-3-4-5-12-17-25-18-19-28-24-26-22(20-13-8-6-9-14-20)23(27-24)21-15-10-7-11-16-21/h6-11,13-16,25H,2-5,12,17-19H2,1H3,(H,26,27).
What are the key properties of N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine?
N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine has a molecular weight of 393.60 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]heptan-1-amine is sourced from PubChem (CID 10408288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).