2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide

C13H14N4OS — CID 136973267

IUPAC2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide
SMILESCc1nc(N(C)c2ccccc2C(N)=S)cc(=O)[nH]1
InChIInChI=1S/C13H14N4OS/c1-8-15-11(7-12(18)16-8)17(2)10-6-4-3-5-9(10)13(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,16,18)
InChIKeyDUTUYPGDFDIPRJ-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.48
Rot. Bonds3

About 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide

2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide (PubChem CID 136973267) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide
PubChem CID136973267
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide
SMILESCc1nc(N(C)c2ccccc2C(N)=S)cc(=O)[nH]1
InChIInChI=1S/C13H14N4OS/c1-8-15-11(7-12(18)16-8)17(2)10-6-4-3-5-9(10)13(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,16,18)
InChIKeyDUTUYPGDFDIPRJ-UHFFFAOYSA-N
XLogP1.48
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.48
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-[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]benzenecarbothioamide
CID 114786329
3-[cyclopropyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016024
2-(N,2-dimethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767560
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
N-(2-carbamothioylphenyl)-2,6-dihydroxy-N-methylbenzamide
CID 107688738
2-[methyl-(3-methylsulfonyl-2-pyridinyl)amino]benzenecarbothioamide
CID 114598441
4-(N-butylanilino)-2-methyl-1H-pyrimidin-6-one
CID 136957955
N-(2-carbamothioylphenyl)-3-chloro-N,2-dimethylbenzamide
CID 107096857
N-(2-carbamothioylphenyl)-2,3-dihydroxy-N-methylbenzamide
CID 114343651
methyl 2-(2-carbamothioyl-N-methylanilino)acetate
CID 28602163
2-[bis(2-methylpropyl)amino]benzenecarbothioamide
CID 61378298
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide (CID 136973267) is 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide is Cc1nc(N(C)c2ccccc2C(N)=S)cc(=O)[nH]1.
What is the InChIKey of 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide?
The InChIKey is DUTUYPGDFDIPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-15-11(7-12(18)16-8)17(2)10-6-4-3-5-9(10)13(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,16,18).
What are the key properties of 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide?
2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide has a molecular weight of 274.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 136973267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).