4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide

C18H16N4OS — CID 145039658

IUPAC4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(SNc3ncccn3)cc2)cc1
InChIInChI=1S/C18H16N4OS/c1-13-3-5-14(6-4-13)17(23)21-15-7-9-16(10-8-15)24-22-18-19-11-2-12-20-18/h2-12H,1H3,(H,21,23)(H,19,20,22)
InChIKeyGMWYAJOBGDXCBQ-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.16
Rot. Bonds5

About 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide

4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide (PubChem CID 145039658) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
PubChem CID145039658
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(SNc3ncccn3)cc2)cc1
InChIInChI=1S/C18H16N4OS/c1-13-3-5-14(6-4-13)17(23)21-15-7-9-16(10-8-15)24-22-18-19-11-2-12-20-18/h2-12H,1H3,(H,21,23)(H,19,20,22)
InChIKeyGMWYAJOBGDXCBQ-UHFFFAOYSA-N
XLogP4.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[4-(pyridin-2-ylamino)sulfanylphenyl]benzamide
CID 145039707
2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 145039648
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178
N-(4-methylphenyl)-4-[2-[4-[(4-methylphenyl)carbamoyl]phenyl]hydrazinyl]benzamide
CID 139337158
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984675
5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide
CID 145039700
N-(4-methylphenyl)pyridine-4-carboxamide;propane
CID 142028273
N-(4-methylphenyl)-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109060879
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
3-phenyl-1-propyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]pyrazole-5-carboxamide
CID 145039706

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
The IUPAC name of 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide (CID 145039658) is 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(SNc3ncccn3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
The InChIKey is GMWYAJOBGDXCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-13-3-5-14(6-4-13)17(23)21-15-7-9-16(10-8-15)24-22-18-19-11-2-12-20-18/h2-12H,1H3,(H,21,23)(H,19,20,22).
What are the key properties of 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide?
4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide has a molecular weight of 336.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide is sourced from PubChem (CID 145039658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).