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

C13H13BrN4S — CID 107546249

IUPAC2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C13H13BrN4S/c1-7-5-9(14)3-4-10(7)17-13-16-8(2)6-11(18-13)12(15)19/h3-6H,1-2H3,(H2,15,19)(H,16,17,18)
InChIKeyLEDWXNWERKYGKH-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.23
Rot. Bonds3

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

2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107546249) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107546249
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C13H13BrN4S/c1-7-5-9(14)3-4-10(7)17-13-16-8(2)6-11(18-13)12(15)19/h3-6H,1-2H3,(H2,15,19)(H,16,17,18)
InChIKeyLEDWXNWERKYGKH-UHFFFAOYSA-N
XLogP3.23
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.23
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-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546515
6-(4-bromo-2-methylanilino)pyridine-2-carbothioamide
CID 64588029
6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
[2-(4-bromo-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321880
2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547728
2-[1-(4-bromophenyl)ethylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546937
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546227

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide (CID 107546249) is 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2ccc(Br)cc2C)n1.
What is the InChIKey of 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is LEDWXNWERKYGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-7-5-9(14)3-4-10(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-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide?
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 337.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107546249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).