1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C25H31ClF3N5S — CID 100788466

IUPAC1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C25H31ClF3N5S/c1-17-7-3-6-14-34(17)21-15-20(25(27,28)29)31-22(32-21)33-23(35)30-16-24(12-4-2-5-13-24)18-8-10-19(26)11-9-18/h8-11,15,17H,2-7,12-14,16H2,1H3,(H2,30,31,32,33,35)/t17-/m1/s1
InChIKeyULDWDNIALIMMIP-QGZVFWFLSA-N
MW526.07 g/mol
LogP6.72
Rot. Bonds5

About 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100788466) has the molecular formula C25H31ClF3N5S and a molecular weight of 526.07 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100788466
Molecular FormulaC25H31ClF3N5S
Molecular Weight526.07 g/mol
Exact Mass525.19
IUPAC Name1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C25H31ClF3N5S/c1-17-7-3-6-14-34(17)21-15-20(25(27,28)29)31-22(32-21)33-23(35)30-16-24(12-4-2-5-13-24)18-8-10-19(26)11-9-18/h8-11,15,17H,2-7,12-14,16H2,1H3,(H2,30,31,32,33,35)/t17-/m1/s1
InChIKeyULDWDNIALIMMIP-QGZVFWFLSA-N
XLogP6.72
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.07
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178806
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788332
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788201
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786878
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179310
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100789694
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045594
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047063

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100788466) is 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is ULDWDNIALIMMIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31ClF3N5S/c1-17-7-3-6-14-34(17)21-15-20(25(27,28)29)31-22(32-21)33-23(35)30-16-24(12-4-2-5-13-24)18-8-10-19(26)11-9-18/h8-11,15,17H,2-7,12-14,16H2,1H3,(H2,30,31,32,33,35)/t17-/m1/s1.
What are the key properties of 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 526.07 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).