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

C25H34FN5OS — CID 125045594

IUPAC1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C25H34FN5OS/c1-18-8-4-7-15-31(18)21-16-22(32-2)29-23(28-21)30-24(33)27-17-25(13-5-3-6-14-25)19-9-11-20(26)12-10-19/h9-12,16,18H,3-8,13-15,17H2,1-2H3,(H2,27,28,29,30,33)/t18-/m1/s1
InChIKeyAZQVALWYADAABH-GOSISDBHSA-N
MW471.65 g/mol
LogP5.19
Rot. Bonds6

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

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 125045594) has the molecular formula C25H34FN5OS and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID125045594
Molecular FormulaC25H34FN5OS
Molecular Weight471.65 g/mol
Exact Mass471.25
IUPAC Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C25H34FN5OS/c1-18-8-4-7-15-31(18)21-16-22(32-2)29-23(28-21)30-24(33)27-17-25(13-5-3-6-14-25)19-9-11-20(26)12-10-19/h9-12,16,18H,3-8,13-15,17H2,1-2H3,(H2,27,28,29,30,33)/t18-/m1/s1
InChIKeyAZQVALWYADAABH-GOSISDBHSA-N
XLogP5.19
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]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-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786971
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179038
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789020
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133178897
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786965
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100787411
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788870
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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 125045594) is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is AZQVALWYADAABH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34FN5OS/c1-18-8-4-7-15-31(18)21-16-22(32-2)29-23(28-21)30-24(33)27-17-25(13-5-3-6-14-25)19-9-11-20(26)12-10-19/h9-12,16,18H,3-8,13-15,17H2,1-2H3,(H2,27,28,29,30,33)/t18-/m1/s1.
What are the key properties of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 471.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125045594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).