2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide

C13H12F2N4S — CID 107547881

IUPAC2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2c(F)ccc(C)c2F)n1
InChIInChI=1S/C13H12F2N4S/c1-6-3-4-8(14)11(10(6)15)19-13-17-7(2)5-9(18-13)12(16)20/h3-5H,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyCNNBDMZYXSNXBE-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.75
Rot. Bonds3

About 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide

2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547881) has the molecular formula C13H12F2N4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547881
Molecular FormulaC13H12F2N4S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2c(F)ccc(C)c2F)n1
InChIInChI=1S/C13H12F2N4S/c1-6-3-4-8(14)11(10(6)15)19-13-17-7(2)5-9(18-13)12(16)20/h3-5H,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyCNNBDMZYXSNXBE-UHFFFAOYSA-N
XLogP2.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.75
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

6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
2-(2,6-difluoro-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 82818032
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
CID 82818596
2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547728
2-[3-(dimethylamino)-4-methylanilino]-6-methylpyrimidine-4-carbothioamide
CID 107547846
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
4-(2,6-difluoro-3-methylanilino)-2-fluorobenzenecarbothioamide
CID 82818840

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide (CID 107547881) is 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2c(F)ccc(C)c2F)n1.
What is the InChIKey of 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is CNNBDMZYXSNXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4S/c1-6-3-4-8(14)11(10(6)15)19-13-17-7(2)5-9(18-13)12(16)20/h3-5H,1-2H3,(H2,16,20)(H,17,18,19).
What are the key properties of 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide?
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 294.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).