1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea

C28H34N2OS — CID 11797651

IUPAC1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)s2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H34N2OS/c1-20-17-21(2)27(22(3)18-20)29-28(31)30(24-13-9-4-5-10-14-24)19-25-15-16-26(32-25)23-11-7-6-8-12-23/h6-8,11-12,15-18,24H,4-5,9-10,13-14,19H2,1-3H3,(H,29,31)
InChIKeyUEYKLYKQEQKGJX-UHFFFAOYSA-N
MW446.66 g/mol
LogP8.10
Rot. Bonds5

About 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 11797651) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID11797651
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC Name1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)s2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C28H34N2OS/c1-20-17-21(2)27(22(3)18-20)29-28(31)30(24-13-9-4-5-10-14-24)19-25-15-16-26(32-25)23-11-7-6-8-12-23/h6-8,11-12,15-18,24H,4-5,9-10,13-14,19H2,1-3H3,(H,29,31)
InChIKeyUEYKLYKQEQKGJX-UHFFFAOYSA-N
XLogP8.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea (CID 11797651) is 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)s2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is UEYKLYKQEQKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-20-17-21(2)27(22(3)18-20)29-28(31)30(24-13-9-4-5-10-14-24)19-25-15-16-26(32-25)23-11-7-6-8-12-23/h6-8,11-12,15-18,24H,4-5,9-10,13-14,19H2,1-3H3,(H,29,31).
What are the key properties of 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 446.66 g/mol, XLogP of 8.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 11797651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).