2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide

C13H13ClN4S — CID 107546515

IUPAC2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1ccc(Nc2nc(C)cc(C(N)=S)n2)c(Cl)c1
InChIInChI=1S/C13H13ClN4S/c1-7-3-4-10(9(14)5-7)17-13-16-8(2)6-11(18-13)12(15)19/h3-6H,1-2H3,(H2,15,19)(H,16,17,18)
InChIKeyZGMJZLSAXKHWOX-UHFFFAOYSA-N
MW292.80 g/mol
LogP3.12
Rot. Bonds3

About 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide

2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546515) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546515
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1ccc(Nc2nc(C)cc(C(N)=S)n2)c(Cl)c1
InChIInChI=1S/C13H13ClN4S/c1-7-3-4-10(9(14)5-7)17-13-16-8(2)6-11(18-13)12(15)19/h3-6H,1-2H3,(H2,15,19)(H,16,17,18)
InChIKeyZGMJZLSAXKHWOX-UHFFFAOYSA-N
XLogP3.12
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.12
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-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547728
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546227
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
2-(2,4-dichloroanilino)-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319625

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide (CID 107546515) is 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide is Cc1ccc(Nc2nc(C)cc(C(N)=S)n2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is ZGMJZLSAXKHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-7-3-4-10(9(14)5-7)17-13-16-8(2)6-11(18-13)12(15)19/h3-6H,1-2H3,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide?
2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 292.80 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).