1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C17H26F3N5S — CID 133254323

IUPAC1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC1CC(C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C17H26F3N5S/c1-10-6-11(2)9-25(8-10)13-7-12(17(18,19)20)21-14(22-13)23-15(26)24-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,21,22,23,24,26)
InChIKeyPGEIESZWKJBQBZ-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.06
Rot. Bonds2

About 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 133254323) has the molecular formula C17H26F3N5S and a molecular weight of 389.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID133254323
Molecular FormulaC17H26F3N5S
Molecular Weight389.49 g/mol
Exact Mass389.19
IUPAC Name1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC1CC(C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C17H26F3N5S/c1-10-6-11(2)9-25(8-10)13-7-12(17(18,19)20)21-14(22-13)23-15(26)24-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,21,22,23,24,26)
InChIKeyPGEIESZWKJBQBZ-UHFFFAOYSA-N
XLogP4.06
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.06
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-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254321
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790839
1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776678
1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100776350
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786878
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789125
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780146
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597
1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791107
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
CID 100773271
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 133254323) is 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CC1CC(C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1.
What is the InChIKey of 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is PGEIESZWKJBQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5S/c1-10-6-11(2)9-25(8-10)13-7-12(17(18,19)20)21-14(22-13)23-15(26)24-16(3,4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,21,22,23,24,26).
What are the key properties of 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 389.49 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).