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

C34H40F2N4S2 — CID 10054419

IUPAC3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C34H40F2N4S2/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
InChIKeyGCMGLCIONQJYDX-UHFFFAOYSA-N
MW606.85 g/mol
LogP9.95
Rot. Bonds16

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

3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea (PubChem CID 10054419) has the molecular formula C34H40F2N4S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea
PubChem CID10054419
Molecular FormulaC34H40F2N4S2
Molecular Weight606.85 g/mol
Exact Mass606.27
IUPAC Name3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C34H40F2N4S2/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
InChIKeyGCMGLCIONQJYDX-UHFFFAOYSA-N
XLogP9.95
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea (CID 10054419) is 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea?
The InChIKey is GCMGLCIONQJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4S2/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39).
What are the key properties of 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea?
3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea has a molecular weight of 606.85 g/mol, XLogP of 9.95, 16 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-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylthiourea is sourced from PubChem (CID 10054419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).