1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

C35H47N7S — CID 133178802

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1
InChIInChI=1S/C35H47N7S/c1-27-22-28(2)25-42(24-27)32-23-31(41-20-18-40(19-21-41)30-14-8-4-9-15-30)37-33(38-32)39-34(43)36-26-35(16-10-5-11-17-35)29-12-6-3-7-13-29/h3-4,6-9,12-15,23,27-28H,5,10-11,16-22,24-26H2,1-2H3,(H2,36,37,38,39,43)
InChIKeyWTNDINOECRZPLM-UHFFFAOYSA-N
MW597.88 g/mol
LogP6.47
Rot. Bonds7

About 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 133178802) has the molecular formula C35H47N7S and a molecular weight of 597.88 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
PubChem CID133178802
Molecular FormulaC35H47N7S
Molecular Weight597.88 g/mol
Exact Mass597.36
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1
InChIInChI=1S/C35H47N7S/c1-27-22-28(2)25-42(24-27)32-23-31(41-20-18-40(19-21-41)30-14-8-4-9-15-30)37-33(38-32)39-34(43)36-26-35(16-10-5-11-17-35)29-12-6-3-7-13-29/h3-4,6-9,12-15,23,27-28H,5,10-11,16-22,24-26H2,1-2H3,(H2,36,37,38,39,43)
InChIKeyWTNDINOECRZPLM-UHFFFAOYSA-N
XLogP6.47
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100788349
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133179339
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789380
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789378
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
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-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789295
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-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133179365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 133178802) is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The InChIKey is WTNDINOECRZPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7S/c1-27-22-28(2)25-42(24-27)32-23-31(41-20-18-40(19-21-41)30-14-8-4-9-15-30)37-33(38-32)39-34(43)36-26-35(16-10-5-11-17-35)29-12-6-3-7-13-29/h3-4,6-9,12-15,23,27-28H,5,10-11,16-22,24-26H2,1-2H3,(H2,36,37,38,39,43).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 597.88 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 133178802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).