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

C15H20F3N5OS — CID 100778352

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C15H20F3N5OS/c16-15(17,18)11-8-12(23-5-1-2-6-23)21-13(20-11)22-14(25)19-9-10-4-3-7-24-10/h8,10H,1-7,9H2,(H2,19,20,21,22,25)/t10-/m0/s1
InChIKeyJIFXXZRCWNDKQL-JTQLQIEISA-N
MW375.42 g/mol
LogP2.56
Rot. Bonds4

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

1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100778352) has the molecular formula C15H20F3N5OS and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100778352
Molecular FormulaC15H20F3N5OS
Molecular Weight375.42 g/mol
Exact Mass375.13
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESFC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C15H20F3N5OS/c16-15(17,18)11-8-12(23-5-1-2-6-23)21-13(20-11)22-14(25)19-9-10-4-3-7-24-10/h8,10H,1-7,9H2,(H2,19,20,21,22,25)/t10-/m0/s1
InChIKeyJIFXXZRCWNDKQL-JTQLQIEISA-N
XLogP2.56
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.56
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-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-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778382
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951
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-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778265
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778228
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778276
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046325

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100778352) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NC[C@@H]2CCCO2)n1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is JIFXXZRCWNDKQL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F3N5OS/c16-15(17,18)11-8-12(23-5-1-2-6-23)21-13(20-11)22-14(25)19-9-10-4-3-7-24-10/h8,10H,1-7,9H2,(H2,19,20,21,22,25)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 375.42 g/mol, XLogP of 2.56, 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-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100778352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).