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

C16H22F3N5OS — CID 100778358

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C16H22F3N5OS/c17-16(18,19)12-9-13(24-6-2-1-3-7-24)22-14(21-12)23-15(26)20-10-11-5-4-8-25-11/h9,11H,1-8,10H2,(H2,20,21,22,23,26)/t11-/m0/s1
InChIKeyOCFCJXOYEBYWTH-NSHDSACASA-N
MW389.45 g/mol
LogP2.95
Rot. Bonds4

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

1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100778358) has the molecular formula C16H22F3N5OS and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100778358
Molecular FormulaC16H22F3N5OS
Molecular Weight389.45 g/mol
Exact Mass389.15
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C16H22F3N5OS/c17-16(18,19)12-9-13(24-6-2-1-3-7-24)22-14(21-12)23-15(26)20-10-11-5-4-8-25-11/h9,11H,1-8,10H2,(H2,20,21,22,23,26)/t11-/m0/s1
InChIKeyOCFCJXOYEBYWTH-NSHDSACASA-N
XLogP2.95
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.95
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-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide
CID 91809782
N-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxolane-2-carboxamide
CID 91919284
3-(2-Chloro-6-trifluoromethyl-pyrimidin-4-yl)-8-oxa-3-aza-bicyclo[3.2.1]octane
CID 86665901
2-Morpholin-4-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 172310873
N,6-dimethyl-2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 56866989
2-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 71857709
4-N,4-N-dimethyl-2-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 75379854
2-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 78840267
2-chloro-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 82460863
1,5-anhydro-2,3-dideoxy-4-O-(2-hydroxyethyl)-3-{[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino}-D-threo-pentitol
CID 91783061
N,6-dimethyl-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 95528039
N,6-dimethyl-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
CID 95528041

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100778358) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is OCFCJXOYEBYWTH-NSHDSACASA-N. The full InChI is InChI=1S/C16H22F3N5OS/c17-16(18,19)12-9-13(24-6-2-1-3-7-24)22-14(21-12)23-15(26)20-10-11-5-4-8-25-11/h9,11H,1-8,10H2,(H2,20,21,22,23,26)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 389.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100778358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).