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

C27H38N2OS — CID 68632761

IUPAC1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(SC(NC(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)cc1
InChIInChI=1S/C27H38N2OS/c1-18(2)23-12-9-13-24(19(3)4)25(23)28-27(30)29-26(21-10-7-6-8-11-21)31-22-16-14-20(5)15-17-22/h9,12-19,21,26H,6-8,10-11H2,1-5H3,(H2,28,29,30)
InChIKeyOFUNTWHKOCAVTC-UHFFFAOYSA-N
MW438.68 g/mol
LogP8.06
Rot. Bonds7

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

1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 68632761) has the molecular formula C27H38N2OS and a molecular weight of 438.68 g/mol. Its IUPAC name is 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID68632761
Molecular FormulaC27H38N2OS
Molecular Weight438.68 g/mol
Exact Mass438.27
IUPAC Name1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(SC(NC(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)cc1
InChIInChI=1S/C27H38N2OS/c1-18(2)23-12-9-13-24(19(3)4)25(23)28-27(30)29-26(21-10-7-6-8-11-21)31-22-16-14-20(5)15-17-22/h9,12-19,21,26H,6-8,10-11H2,1-5H3,(H2,28,29,30)
InChIKeyOFUNTWHKOCAVTC-UHFFFAOYSA-N
XLogP8.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 58.06
H-Bond Donors ≤ 52
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(phenylsulfanyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 68631998
1-(4-cyclohexylcyclohexyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935038
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[cyclohexyl-(2-phenylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)urea
CID 68631753
2-cyclopropyl-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]acetic acid
CID 62711201
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylurea
CID 142150395
2-[acetyl(cyclohexyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113159574
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 21348423
2-cyclohexyl-2-[(4-methylphenyl)sulfanylamino]acetic acid
CID 143149565
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
1-(2-methylcyclohexyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 47032242

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 68632761) is 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is Cc1ccc(SC(NC(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)cc1.
What is the InChIKey of 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is OFUNTWHKOCAVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2OS/c1-18(2)23-12-9-13-24(19(3)4)25(23)28-27(30)29-26(21-10-7-6-8-11-21)31-22-16-14-20(5)15-17-22/h9,12-19,21,26H,6-8,10-11H2,1-5H3,(H2,28,29,30).
What are the key properties of 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 438.68 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl-(4-methylphenyl)sulfanylmethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 68632761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).