1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea

C25H25F3N2OS — CID 10695203

IUPAC1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2ccsc2)cc1)C1CCCCCC1
InChIInChI=1S/C25H25F3N2OS/c26-20-13-22(27)24(23(28)14-20)29-25(31)30(21-5-3-1-2-4-6-21)15-17-7-9-18(10-8-17)19-11-12-32-16-19/h7-14,16,21H,1-6,15H2,(H,29,31)
InChIKeyCDWWAWASJXYBHD-UHFFFAOYSA-N
MW458.55 g/mol
LogP7.59
Rot. Bonds5

About 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea

1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 10695203) has the molecular formula C25H25F3N2OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID10695203
Molecular FormulaC25H25F3N2OS
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2ccsc2)cc1)C1CCCCCC1
InChIInChI=1S/C25H25F3N2OS/c26-20-13-22(27)24(23(28)14-20)29-25(31)30(21-5-3-1-2-4-6-21)15-17-7-9-18(10-8-17)19-11-12-32-16-19/h7-14,16,21H,1-6,15H2,(H,29,31)
InChIKeyCDWWAWASJXYBHD-UHFFFAOYSA-N
XLogP7.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea (CID 10695203) is 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea is O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2ccsc2)cc1)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is CDWWAWASJXYBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2OS/c26-20-13-22(27)24(23(28)14-20)29-25(31)30(21-5-3-1-2-4-6-21)15-17-7-9-18(10-8-17)19-11-12-32-16-19/h7-14,16,21H,1-6,15H2,(H,29,31).
What are the key properties of 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea?
1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 458.55 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 10695203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).