1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea

C21H23ClN2OS — CID 23933608

IUPAC1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C21H23ClN2OS/c1-15-10-12-16(13-11-15)23-20(26)24(2)21(14-6-5-9-19(21)25)17-7-3-4-8-18(17)22/h3-4,7-8,10-13H,5-6,9,14H2,1-2H3,(H,23,26)
InChIKeyUTJXCXLIIQUDFW-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.32
Rot. Bonds3

About 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea

1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea (PubChem CID 23933608) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea
PubChem CID23933608
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C21H23ClN2OS/c1-15-10-12-16(13-11-15)23-20(26)24(2)21(14-6-5-9-19(21)25)17-7-3-4-8-18(17)22/h3-4,7-8,10-13H,5-6,9,14H2,1-2H3,(H,23,26)
InChIKeyUTJXCXLIIQUDFW-UHFFFAOYSA-N
XLogP5.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 4269701
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 4210319
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylfuran-2-carboxamide
CID 2998461
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
2-(2-chlorophenyl)-2-[methyl-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]amino]cyclohexan-1-one
CID 166087049
(2S)-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylpyrrolidine-2-carboxamide
CID 139320616

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea (CID 23933608) is 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea?
The InChIKey is UTJXCXLIIQUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-15-10-12-16(13-11-15)23-20(26)24(2)21(14-6-5-9-19(21)25)17-7-3-4-8-18(17)22/h3-4,7-8,10-13H,5-6,9,14H2,1-2H3,(H,23,26).
What are the key properties of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea?
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea has a molecular weight of 386.95 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 23933608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).