6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide

C13H11F3N4S — CID 107546239

IUPAC6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N4S/c1-7-5-10(11(17)21)20-12(18-7)19-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H2,17,21)(H,18,19,20)
InChIKeyMFXZQJSOSDXIBJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.18
Rot. Bonds3

About 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide

6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide (PubChem CID 107546239) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
PubChem CID107546239
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N4S/c1-7-5-10(11(17)21)20-12(18-7)19-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H2,17,21)(H,18,19,20)
InChIKeyMFXZQJSOSDXIBJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide (CID 107546239) is 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide?
The InChIKey is MFXZQJSOSDXIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-7-5-10(11(17)21)20-12(18-7)19-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H2,17,21)(H,18,19,20).
What are the key properties of 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide?
6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide has a molecular weight of 312.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).