6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide

C12H9F3N4S — CID 107546277

IUPAC6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H9F3N4S/c1-5-4-8(11(16)20)19-12(17-5)18-7-3-2-6(13)9(14)10(7)15/h2-4H,1H3,(H2,16,20)(H,17,18,19)
InChIKeySHSKUKGUERGSLV-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.58
Rot. Bonds3

About 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide

6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide (PubChem CID 107546277) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
PubChem CID107546277
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H9F3N4S/c1-5-4-8(11(16)20)19-12(17-5)18-7-3-2-6(13)9(14)10(7)15/h2-4H,1H3,(H2,16,20)(H,17,18,19)
InChIKeySHSKUKGUERGSLV-UHFFFAOYSA-N
XLogP2.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547728
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
2,6-dimethyl-4-(2,3,4-trifluoroanilino)pyridine-3-carbothioamide
CID 81060643
2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546515
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
N-(2-fluorophenyl)-6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109336831
6-methyl-N-(2-methylpropyl)-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109321174
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
6-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109338225
N-(4-methoxyphenyl)-6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109337606

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide?
The IUPAC name of 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide (CID 107546277) is 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide?
The canonical SMILES for 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide?
The InChIKey is SHSKUKGUERGSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c1-5-4-8(11(16)20)19-12(17-5)18-7-3-2-6(13)9(14)10(7)15/h2-4H,1H3,(H2,16,20)(H,17,18,19).
What are the key properties of 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide?
6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide has a molecular weight of 298.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).