1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

C26H36FN5S — CID 133178914

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESCc1cc(N2CC(C)CC(C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C26H36FN5S/c1-18-13-19(2)16-32(15-18)23-14-20(3)29-24(30-23)31-25(33)28-17-26(11-5-4-6-12-26)21-7-9-22(27)10-8-21/h7-10,14,18-19H,4-6,11-13,15-17H2,1-3H3,(H2,28,29,30,31,33)
InChIKeyLIBIGUURYSQZSS-UHFFFAOYSA-N
MW469.67 g/mol
LogP5.59
Rot. Bonds5

About 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 133178914) has the molecular formula C26H36FN5S and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
PubChem CID133178914
Molecular FormulaC26H36FN5S
Molecular Weight469.67 g/mol
Exact Mass469.27
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESCc1cc(N2CC(C)CC(C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C26H36FN5S/c1-18-13-19(2)16-32(15-18)23-14-20(3)29-24(30-23)31-25(33)28-17-26(11-5-4-6-12-26)21-7-9-22(27)10-8-21/h7-10,14,18-19H,4-6,11-13,15-17H2,1-3H3,(H2,28,29,30,31,33)
InChIKeyLIBIGUURYSQZSS-UHFFFAOYSA-N
XLogP5.59
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789037
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787206
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100789080
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789125
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 133179045
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787143
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 133178846
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790140
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789422
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100787005
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (CID 133178914) is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is Cc1cc(N2CC(C)CC(C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The InChIKey is LIBIGUURYSQZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5S/c1-18-13-19(2)16-32(15-18)23-14-20(3)29-24(30-23)31-25(33)28-17-26(11-5-4-6-12-26)21-7-9-22(27)10-8-21/h7-10,14,18-19H,4-6,11-13,15-17H2,1-3H3,(H2,28,29,30,31,33).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 469.67 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 133178914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).