1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H12F3N3S — CID 2807300

IUPAC1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccncc2)c1
InChIInChI=1S/C14H12F3N3S/c15-14(16,17)11-2-1-3-12(8-11)20-13(21)19-9-10-4-6-18-7-5-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyJCQQTISWCKGPHY-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.59
Rot. Bonds3

About 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2807300) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2807300
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCc2ccncc2)c1
InChIInChI=1S/C14H12F3N3S/c15-14(16,17)11-2-1-3-12(8-11)20-13(21)19-9-10-4-6-18-7-5-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyJCQQTISWCKGPHY-UHFFFAOYSA-N
XLogP3.59
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-[3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 101468376
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
N-(pyridin-4-ylmethyl)-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109158163
4-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109213474
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
6-(pyridin-4-ylmethylamino)-N-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 109121320

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2807300) is 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCc2ccncc2)c1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JCQQTISWCKGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c15-14(16,17)11-2-1-3-12(8-11)20-13(21)19-9-10-4-6-18-7-5-10/h1-8H,9H2,(H2,19,20,21).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 311.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2807300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).