2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide

C12H10ClFN4S — CID 107546512

IUPAC2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H10ClFN4S/c1-6-4-10(11(15)19)18-12(16-6)17-7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H2,15,19)(H,16,17,18)
InChIKeyOALZVBRPJOEHRC-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.96
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide

2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546512) has the molecular formula C12H10ClFN4S and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546512
Molecular FormulaC12H10ClFN4S
Molecular Weight296.76 g/mol
Exact Mass296.03
IUPAC Name2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H10ClFN4S/c1-6-4-10(11(15)19)18-12(16-6)17-7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H2,15,19)(H,16,17,18)
InChIKeyOALZVBRPJOEHRC-UHFFFAOYSA-N
XLogP2.96
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-fluoroanilino)pyrimidine-4-carbothioamide
CID 107546513
2-(3-chloro-4-fluoroanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336900
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
2-(3-chloroanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337037
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-4-carboxamide
CID 109337344
2-(3-chloro-4-fluoroanilino)-N-(2,4-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109335672
2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide
CID 107547846
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109337359
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide (CID 107546512) is 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is OALZVBRPJOEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4S/c1-6-4-10(11(15)19)18-12(16-6)17-7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 296.76 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).