1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea

C15H22F3N5S — CID 125048666

IUPAC1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(N2CCCC[C@H]2C)cc(C(F)(F)F)n1
InChIInChI=1S/C15H22F3N5S/c1-9(2)19-14(24)22-13-20-11(15(16,17)18)8-12(21-13)23-7-5-4-6-10(23)3/h8-10H,4-7H2,1-3H3,(H2,19,20,21,22,24)/t10-/m1/s1
InChIKeyQTQOKIVOSZQJDV-SNVBAGLBSA-N
MW361.44 g/mol
LogP3.57
Rot. Bonds3

About 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea

1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea (PubChem CID 125048666) has the molecular formula C15H22F3N5S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
PubChem CID125048666
Molecular FormulaC15H22F3N5S
Molecular Weight361.44 g/mol
Exact Mass361.15
IUPAC Name1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(N2CCCC[C@H]2C)cc(C(F)(F)F)n1
InChIInChI=1S/C15H22F3N5S/c1-9(2)19-14(24)22-13-20-11(15(16,17)18)8-12(21-13)23-7-5-4-6-10(23)3/h8-10H,4-7H2,1-3H3,(H2,19,20,21,22,24)/t10-/m1/s1
InChIKeyQTQOKIVOSZQJDV-SNVBAGLBSA-N
XLogP3.57
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.57
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-methyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048132
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778382
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785720
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100779240
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
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-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197470
1-[4-chloro-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125045747
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788466
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea (CID 125048666) is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nc(N2CCCC[C@H]2C)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea?
The InChIKey is QTQOKIVOSZQJDV-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22F3N5S/c1-9(2)19-14(24)22-13-20-11(15(16,17)18)8-12(21-13)23-7-5-4-6-10(23)3/h8-10H,4-7H2,1-3H3,(H2,19,20,21,22,24)/t10-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea?
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea has a molecular weight of 361.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 125048666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).