1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H12F3N3S — CID 3342380

IUPAC1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3S/c1-9-4-2-7-12(18-9)20-13(21)19-11-6-3-5-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyYOLTWYWCCNWVTL-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.22
Rot. Bonds2

About 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 3342380) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID3342380
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3N3S/c1-9-4-2-7-12(18-9)20-13(21)19-11-6-3-5-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyYOLTWYWCCNWVTL-UHFFFAOYSA-N
XLogP4.22
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 3342380) is 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YOLTWYWCCNWVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-9-4-2-7-12(18-9)20-13(21)19-11-6-3-5-10(8-11)14(15,16)17/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 311.33 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 3342380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).