1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea

C14H18F3N5S — CID 2796142

IUPAC1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea
SMILESFC(F)(F)c1ccnc(N2CCC(NC(=S)NC3CC3)CC2)n1
InChIInChI=1S/C14H18F3N5S/c15-14(16,17)11-3-6-18-12(21-11)22-7-4-10(5-8-22)20-13(23)19-9-1-2-9/h3,6,9-10H,1-2,4-5,7-8H2,(H2,19,20,23)
InChIKeyZHBWLMZRNXHELJ-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.09
Rot. Bonds3

About 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea

1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea (PubChem CID 2796142) has the molecular formula C14H18F3N5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea
PubChem CID2796142
Molecular FormulaC14H18F3N5S
Molecular Weight345.39 g/mol
Exact Mass345.12
IUPAC Name1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea
SMILESFC(F)(F)c1ccnc(N2CCC(NC(=S)NC3CC3)CC2)n1
InChIInChI=1S/C14H18F3N5S/c15-14(16,17)11-3-6-18-12(21-11)22-7-4-10(5-8-22)20-13(23)19-9-1-2-9/h3,6,9-10H,1-2,4-5,7-8H2,(H2,19,20,23)
InChIKeyZHBWLMZRNXHELJ-UHFFFAOYSA-N
XLogP2.09
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea (CID 2796142) is 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea is FC(F)(F)c1ccnc(N2CCC(NC(=S)NC3CC3)CC2)n1.
What is the InChIKey of 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea?
The InChIKey is ZHBWLMZRNXHELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5S/c15-14(16,17)11-3-6-18-12(21-11)22-7-4-10(5-8-22)20-13(23)19-9-1-2-9/h3,6,9-10H,1-2,4-5,7-8H2,(H2,19,20,23).
What are the key properties of 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea?
1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea has a molecular weight of 345.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]thiourea is sourced from PubChem (CID 2796142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).