N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide

C19H21N3O2S — CID 17099680

IUPACN-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-12(2)17(23)22-19(25)20-15-9-10-16(13(3)11-15)21-18(24)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,24)(H2,20,22,23,25)
InChIKeyDWGWUVGAYIQNGG-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.72
Rot. Bonds4

About N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide

N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 17099680) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide
PubChem CID17099680
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-12(2)17(23)22-19(25)20-15-9-10-16(13(3)11-15)21-18(24)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,24)(H2,20,22,23,25)
InChIKeyDWGWUVGAYIQNGG-UHFFFAOYSA-N
XLogP3.72
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-methylbenzamide
CID 54781857
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54781894
N-(4-benzamido-3-methylphenyl)-4-chlorobenzamide
CID 1365594
N-(4-benzamido-3-methylphenyl)-3-methoxybenzamide
CID 1365764
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
N-[4-[2-(4-tert-butylphenoxy)propanoylamino]-2-methylphenyl]benzamide
CID 54781748
N-(4-benzamido-3-methylphenyl)-2,4-dimethylbenzamide
CID 1288920
N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 54781781
ethane;N-(2-methyl-4-propan-2-ylphenyl)benzamide
CID 156850007
N-[4-[2-(4-ethylphenoxy)propanoylamino]-2-methylphenyl]benzamide
CID 54781731
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314715

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide (CID 17099680) is N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide is Cc1cc(NC(=S)NC(=O)C(C)C)ccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is DWGWUVGAYIQNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(2)17(23)22-19(25)20-15-9-10-16(13(3)11-15)21-18(24)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,21,24)(H2,20,22,23,25).
What are the key properties of N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide?
N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(2-methylpropanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 17099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).