1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea

C21H26N2OS — CID 91141118

IUPAC1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N(C)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C21H26N2OS/c1-23(21(24)22-18-9-6-10-20(15-18)25-2)19-13-11-17(12-14-19)16-7-4-3-5-8-16/h6,9-16H,3-5,7-8H2,1-2H3,(H,22,24)
InChIKeyGPDLUTIWKWBHEX-UHFFFAOYSA-N
MW354.52 g/mol
LogP6.12
Rot. Bonds4

About 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea

1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea (PubChem CID 91141118) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea
PubChem CID91141118
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N(C)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C21H26N2OS/c1-23(21(24)22-18-9-6-10-20(15-18)25-2)19-13-11-17(12-14-19)16-7-4-3-5-8-16/h6,9-16H,3-5,7-8H2,1-2H3,(H,22,24)
InChIKeyGPDLUTIWKWBHEX-UHFFFAOYSA-N
XLogP6.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
CID 17087586
N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
2-[cyclohexylmethyl(cyclopropyl)amino]-N-(3-methylsulfanylphenyl)acetamide
CID 60504497
3-[[4-[2-(4-cyclohexylphenyl)-3-(3-methylsulfanylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742281
N-(3-methylsulfanylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262082
1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea
CID 124566450
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
1-methyl-3-phenyl-1-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124637039

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea (CID 91141118) is 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)N(C)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea?
The InChIKey is GPDLUTIWKWBHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-23(21(24)22-18-9-6-10-20(15-18)25-2)19-13-11-17(12-14-19)16-7-4-3-5-8-16/h6,9-16H,3-5,7-8H2,1-2H3,(H,22,24).
What are the key properties of 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea?
1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea has a molecular weight of 354.52 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 91141118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).