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

C23H27ClN2OS — CID 4269701

IUPAC1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C23H27ClN2OS/c1-16(2)17-11-13-18(14-12-17)25-22(28)26(3)23(15-7-6-10-21(23)27)19-8-4-5-9-20(19)24/h4-5,8-9,11-14,16H,6-7,10,15H2,1-3H3,(H,25,28)
InChIKeyAZAGSRPTHLVUMC-UHFFFAOYSA-N
MW415.00 g/mol
LogP6.13
Rot. Bonds4

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

1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 4269701) has the molecular formula C23H27ClN2OS and a molecular weight of 415.00 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
PubChem CID4269701
Molecular FormulaC23H27ClN2OS
Molecular Weight415.00 g/mol
Exact Mass414.15
IUPAC Name1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C23H27ClN2OS/c1-16(2)17-11-13-18(14-12-17)25-22(28)26(3)23(15-7-6-10-21(23)27)19-8-4-5-9-20(19)24/h4-5,8-9,11-14,16H,6-7,10,15H2,1-3H3,(H,25,28)
InChIKeyAZAGSRPTHLVUMC-UHFFFAOYSA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.00
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea (CID 4269701) is 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is AZAGSRPTHLVUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2OS/c1-16(2)17-11-13-18(14-12-17)25-22(28)26(3)23(15-7-6-10-21(23)27)19-8-4-5-9-20(19)24/h4-5,8-9,11-14,16H,6-7,10,15H2,1-3H3,(H,25,28).
What are the key properties of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 415.00 g/mol, XLogP of 6.13, 4 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-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 4269701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).