3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea

C31H34F2N4OS — CID 10030425

IUPAC3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea
SMILESCCCCCCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C31H34F2N4OS/c1-2-3-4-5-12-19-37(31(38)34-27-18-17-25(32)22-26(27)33)20-21-39-30-35-28(23-13-8-6-9-14-23)29(36-30)24-15-10-7-11-16-24/h6-11,13-18,22H,2-5,12,19-21H2,1H3,(H,34,38)(H,35,36)
InChIKeyANTWTEZWBQIAKQ-UHFFFAOYSA-N
MW548.70 g/mol
LogP8.62
Rot. Bonds13

About 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea

3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea (PubChem CID 10030425) has the molecular formula C31H34F2N4OS and a molecular weight of 548.70 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea
PubChem CID10030425
Molecular FormulaC31H34F2N4OS
Molecular Weight548.70 g/mol
Exact Mass548.24
IUPAC Name3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea
SMILESCCCCCCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C31H34F2N4OS/c1-2-3-4-5-12-19-37(31(38)34-27-18-17-25(32)22-26(27)33)20-21-39-30-35-28(23-13-8-6-9-14-23)29(36-30)24-15-10-7-11-16-24/h6-11,13-18,22H,2-5,12,19-21H2,1H3,(H,34,38)(H,35,36)
InChIKeyANTWTEZWBQIAKQ-UHFFFAOYSA-N
XLogP8.62
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 58.62
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea (CID 10030425) is 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea is CCCCCCCN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea?
The InChIKey is ANTWTEZWBQIAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4OS/c1-2-3-4-5-12-19-37(31(38)34-27-18-17-25(32)22-26(27)33)20-21-39-30-35-28(23-13-8-6-9-14-23)29(36-30)24-15-10-7-11-16-24/h6-11,13-18,22H,2-5,12,19-21H2,1H3,(H,34,38)(H,35,36).
What are the key properties of 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea?
3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea has a molecular weight of 548.70 g/mol, XLogP of 8.62, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]ethyl]-1-heptylurea is sourced from PubChem (CID 10030425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).