1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea

C39H46N2OS — CID 68631753

IUPAC1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(Sc2ccccc2-c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C39H46N2OS/c1-27(2)33-20-14-21-34(28(3)4)37(33)40-39(42)41(32-25-23-29(5)24-26-32)38(31-17-10-7-11-18-31)43-36-22-13-12-19-35(36)30-15-8-6-9-16-30/h6,8-9,12-16,19-28,31,38H,7,10-11,17-18H2,1-5H3,(H,40,42)
InChIKeyMSNQBUCTCIBATR-UHFFFAOYSA-N
MW590.88 g/mol
LogP11.65
Rot. Bonds9

About 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea

1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea (PubChem CID 68631753) has the molecular formula C39H46N2OS and a molecular weight of 590.88 g/mol. Its IUPAC name is 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea
PubChem CID68631753
Molecular FormulaC39H46N2OS
Molecular Weight590.88 g/mol
Exact Mass590.33
IUPAC Name1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea
SMILESCc1ccc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(Sc2ccccc2-c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C39H46N2OS/c1-27(2)33-20-14-21-34(28(3)4)37(33)40-39(42)41(32-25-23-29(5)24-26-32)38(31-17-10-7-11-18-31)43-36-22-13-12-19-35(36)30-15-8-6-9-16-30/h6,8-9,12-16,19-28,31,38H,7,10-11,17-18H2,1-5H3,(H,40,42)
InChIKeyMSNQBUCTCIBATR-UHFFFAOYSA-N
XLogP11.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 68632761
1-[cyclohexyl(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 68631998
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
CID 154535457
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 5061547
1-(4-cyclohexylcyclohexyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935038
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
2-[acetyl(cyclohexyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113159574
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
1-[2,6-di(propan-2-yl)phenyl]-3-(3-phenylcyclohexyl)urea
CID 19935050
3-(2,6-dimethylphenyl)-1-phenyl-1-propan-2-ylurea
CID 142476554
N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 42777674

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea?
The IUPAC name of 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea (CID 68631753) is 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea.
What is the SMILES notation for 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea?
The canonical SMILES for 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea is Cc1ccc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C(Sc2ccccc2-c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea?
The InChIKey is MSNQBUCTCIBATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2OS/c1-27(2)33-20-14-21-34(28(3)4)37(33)40-39(42)41(32-25-23-29(5)24-26-32)38(31-17-10-7-11-18-31)43-36-22-13-12-19-35(36)30-15-8-6-9-16-30/h6,8-9,12-16,19-28,31,38H,7,10-11,17-18H2,1-5H3,(H,40,42).
What are the key properties of 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea?
1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea has a molecular weight of 590.88 g/mol, XLogP of 11.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea is sourced from PubChem (CID 68631753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).