1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C17H24F3N5OS — CID 100778382

IUPAC1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C17H24F3N5OS/c1-11-5-2-3-7-25(11)14-9-13(17(18,19)20)22-15(23-14)24-16(27)21-10-12-6-4-8-26-12/h9,11-12H,2-8,10H2,1H3,(H2,21,22,23,24,27)/t11-,12-/m0/s1
InChIKeyZDBXZLDPJMEAQF-RYUDHWBXSA-N
MW403.47 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778382) has the molecular formula C17H24F3N5OS and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID100778382
Molecular FormulaC17H24F3N5OS
Molecular Weight403.47 g/mol
Exact Mass403.17
IUPAC Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C17H24F3N5OS/c1-11-5-2-3-7-25(11)14-9-13(17(18,19)20)22-15(23-14)24-16(27)21-10-12-6-4-8-26-12/h9,11-12H,2-8,10H2,1H3,(H2,21,22,23,24,27)/t11-,12-/m0/s1
InChIKeyZDBXZLDPJMEAQF-RYUDHWBXSA-N
XLogP3.34
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100778352
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046608
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777970
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100779240
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048666
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785720
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178806
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 100778382) is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NC[C@@H]2CCCO2)n1.
What is the InChIKey of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZDBXZLDPJMEAQF-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24F3N5OS/c1-11-5-2-3-7-25(11)14-9-13(17(18,19)20)22-15(23-14)24-16(27)21-10-12-6-4-8-26-12/h9,11-12H,2-8,10H2,1H3,(H2,21,22,23,24,27)/t11-,12-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 403.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).