1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea

C21H26F3N5S — CID 100785720

IUPAC1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
SMILESC[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCCCc2ccccc2)n1
InChIInChI=1S/C21H26F3N5S/c1-15-8-5-6-13-29(15)18-14-17(21(22,23)24)26-19(27-18)28-20(30)25-12-7-11-16-9-3-2-4-10-16/h2-4,9-10,14-15H,5-8,11-13H2,1H3,(H2,25,26,27,28,30)/t15-/m1/s1
InChIKeyKDQAMVTUBLHYLD-OAHLLOKOSA-N
MW437.54 g/mol
LogP4.79
Rot. Bonds6

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

1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (PubChem CID 100785720) has the molecular formula C21H26F3N5S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
PubChem CID100785720
Molecular FormulaC21H26F3N5S
Molecular Weight437.54 g/mol
Exact Mass437.19
IUPAC Name1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
SMILESC[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCCCc2ccccc2)n1
InChIInChI=1S/C21H26F3N5S/c1-15-8-5-6-13-29(15)18-14-17(21(22,23)24)26-19(27-18)28-20(30)25-12-7-11-16-9-3-2-4-10-16/h2-4,9-10,14-15H,5-8,11-13H2,1H3,(H2,25,26,27,28,30)/t15-/m1/s1
InChIKeyKDQAMVTUBLHYLD-OAHLLOKOSA-N
XLogP4.79
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
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-[3-(4-fluorophenyl)propyl]-3-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786111
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048666
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778382
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045590
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-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786137
1-[3-(4-fluorophenyl)propyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100785983
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (CID 100785720) is 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCCCc2ccccc2)n1.
What is the InChIKey of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The InChIKey is KDQAMVTUBLHYLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26F3N5S/c1-15-8-5-6-13-29(15)18-14-17(21(22,23)24)26-19(27-18)28-20(30)25-12-7-11-16-9-3-2-4-10-16/h2-4,9-10,14-15H,5-8,11-13H2,1H3,(H2,25,26,27,28,30)/t15-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea has a molecular weight of 437.54 g/mol, XLogP of 4.79, 6 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-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).