2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide

C13H12N4OS — CID 802099

IUPAC2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ncccn1
InChIInChI=1S/C13H12N4OS/c1-9-5-2-3-6-10(9)11(18)16-13(19)17-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,18,19)
InChIKeyKGFVHZKXNIFXQC-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.91
Rot. Bonds2

About 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide

2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide (PubChem CID 802099) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
PubChem CID802099
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ncccn1
InChIInChI=1S/C13H12N4OS/c1-9-5-2-3-6-10(9)11(18)16-13(19)17-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,18,19)
InChIKeyKGFVHZKXNIFXQC-UHFFFAOYSA-N
XLogP1.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.91
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-chloro-N-(pyrimidin-2-ylcarbamothioyl)pyridine-3-carboxamide
CID 53349684
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481
ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide
CID 91285230
2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-methylbenzamide
CID 885104
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786
2-methyl-N-(4-methylpyrimidin-2-yl)benzamide
CID 132962288
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
4-(2-methylphenyl)-4-oxo-N-pyrimidin-2-ylbutanamide
CID 110676274
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The IUPAC name of 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide (CID 802099) is 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ncccn1.
What is the InChIKey of 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The InChIKey is KGFVHZKXNIFXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-9-5-2-3-6-10(9)11(18)16-13(19)17-12-14-7-4-8-15-12/h2-8H,1H3,(H2,14,15,16,17,18,19).
What are the key properties of 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide has a molecular weight of 272.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyrimidin-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 802099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).