2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide

C12H9Cl2FN4S — CID 107547910

IUPAC2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2c(Cl)cc(F)cc2Cl)n1
InChIInChI=1S/C12H9Cl2FN4S/c1-5-2-9(11(16)20)18-12(17-5)19-10-7(13)3-6(15)4-8(10)14/h2-4H,1H3,(H2,16,20)(H,17,18,19)
InChIKeyCLFXWXRRUPBSKE-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.61
Rot. Bonds3

About 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide

2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547910) has the molecular formula C12H9Cl2FN4S and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547910
Molecular FormulaC12H9Cl2FN4S
Molecular Weight331.20 g/mol
Exact Mass329.99
IUPAC Name2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2c(Cl)cc(F)cc2Cl)n1
InChIInChI=1S/C12H9Cl2FN4S/c1-5-2-9(11(16)20)18-12(17-5)19-10-7(13)3-6(15)4-8(10)14/h2-4H,1H3,(H2,16,20)(H,17,18,19)
InChIKeyCLFXWXRRUPBSKE-UHFFFAOYSA-N
XLogP3.61
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.61
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)-6-methylpyrimidine-4-carbothioamide
CID 107546512
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546515
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547728
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 83074706
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
CID 107612296
2-(cyclopropylamino)-6-methylpyrimidine-4-carbothioamide
CID 107546159

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide (CID 107547910) is 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2c(Cl)cc(F)cc2Cl)n1.
What is the InChIKey of 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is CLFXWXRRUPBSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN4S/c1-5-2-9(11(16)20)18-12(17-5)19-10-7(13)3-6(15)4-8(10)14/h2-4H,1H3,(H2,16,20)(H,17,18,19).
What are the key properties of 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide?
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 331.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).