1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea

C20H20ClFN2OS — CID 4210319

IUPAC1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea
SMILESCN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H20ClFN2OS/c1-24(19(26)23-17-11-5-4-10-16(17)22)20(13-7-6-12-18(20)25)14-8-2-3-9-15(14)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,26)
InChIKeyXQUOHLQOCNDGJH-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.15
Rot. Bonds3

About 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea

1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea (PubChem CID 4210319) has the molecular formula C20H20ClFN2OS and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea
PubChem CID4210319
Molecular FormulaC20H20ClFN2OS
Molecular Weight390.91 g/mol
Exact Mass390.10
IUPAC Name1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea
SMILESCN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H20ClFN2OS/c1-24(19(26)23-17-11-5-4-10-16(17)22)20(13-7-6-12-18(20)25)14-8-2-3-9-15(14)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,26)
InChIKeyXQUOHLQOCNDGJH-UHFFFAOYSA-N
XLogP5.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.15
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]-3-(2-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea (CID 4210319) is 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea is CN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea?
The InChIKey is XQUOHLQOCNDGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2OS/c1-24(19(26)23-17-11-5-4-10-16(17)22)20(13-7-6-12-18(20)25)14-8-2-3-9-15(14)21/h2-5,8-11H,6-7,12-13H2,1H3,(H,23,26).
What are the key properties of 1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea?
1-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(2-fluorophenyl)-1-methylthiourea has a molecular weight of 390.91 g/mol, XLogP of 5.15, 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]-3-(2-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 4210319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).