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

C26H33F4N5S — CID 100789125

IUPAC1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1
InChIInChI=1S/C26H33F4N5S/c1-17-12-18(2)15-35(14-17)22-13-21(26(28,29)30)32-23(33-22)34-24(36)31-16-25(10-4-3-5-11-25)19-6-8-20(27)9-7-19/h6-9,13,17-18H,3-5,10-12,14-16H2,1-2H3,(H2,31,32,33,34,36)/t17-,18-/m0/s1
InChIKeyKJWXPLLIUZDILI-ROUUACIJSA-N
MW523.64 g/mol
LogP6.31
Rot. Bonds5

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

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 100789125) has the molecular formula C26H33F4N5S and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
PubChem CID100789125
Molecular FormulaC26H33F4N5S
Molecular Weight523.64 g/mol
Exact Mass523.24
IUPAC Name1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1
InChIInChI=1S/C26H33F4N5S/c1-17-12-18(2)15-35(14-17)22-13-21(26(28,29)30)32-23(33-22)34-24(36)31-16-25(10-4-3-5-11-25)19-6-8-20(27)9-7-19/h6-9,13,17-18H,3-5,10-12,14-16H2,1-2H3,(H2,31,32,33,34,36)/t17-,18-/m0/s1
InChIKeyKJWXPLLIUZDILI-ROUUACIJSA-N
XLogP6.31
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 56.31
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-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786878
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914
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-[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-[[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
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179361

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (CID 100789125) is 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(F)cc4)CCCCC3)n2)C1.
What is the InChIKey of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The InChIKey is KJWXPLLIUZDILI-ROUUACIJSA-N. The full InChI is InChI=1S/C26H33F4N5S/c1-17-12-18(2)15-35(14-17)22-13-21(26(28,29)30)32-23(33-22)34-24(36)31-16-25(10-4-3-5-11-25)19-6-8-20(27)9-7-19/h6-9,13,17-18H,3-5,10-12,14-16H2,1-2H3,(H2,31,32,33,34,36)/t17-,18-/m0/s1.
What are the key properties of 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 523.64 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 100789125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).