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

C16H24F3N5S — CID 133254321

IUPAC1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C16H24F3N5S/c1-10-6-5-7-24(9-10)12-8-11(16(17,18)19)20-13(21-12)22-14(25)23-15(2,3)4/h8,10H,5-7,9H2,1-4H3,(H2,20,21,22,23,25)
InChIKeyBRMNMHIHQKPYKD-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.82
Rot. Bonds2

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

1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 133254321) has the molecular formula C16H24F3N5S and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID133254321
Molecular FormulaC16H24F3N5S
Molecular Weight375.46 g/mol
Exact Mass375.17
IUPAC Name1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C16H24F3N5S/c1-10-6-5-7-24(9-10)12-8-11(16(17,18)19)20-13(21-12)22-14(25)23-15(2,3)4/h8,10H,5-7,9H2,1-4H3,(H2,20,21,22,23,25)
InChIKeyBRMNMHIHQKPYKD-UHFFFAOYSA-N
XLogP3.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.82
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-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829
1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254323
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791920
4-(3-methylpiperidin-1-yl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563756
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790839
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 133254321) is 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CC1CCCN(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-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is BRMNMHIHQKPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5S/c1-10-6-5-7-24(9-10)12-8-11(16(17,18)19)20-13(21-12)22-14(25)23-15(2,3)4/h8,10H,5-7,9H2,1-4H3,(H2,20,21,22,23,25).
What are the key properties of 1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 375.46 g/mol, XLogP of 3.82, 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-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).