2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

C19H21N3O2S — CID 46760826

IUPAC2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1C
InChIInChI=1S/C19H21N3O2S/c1-4-17(23)20-15-10-7-11-16(13(15)3)21-19(25)22-18(24)14-9-6-5-8-12(14)2/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,25)
InChIKeyCVGUYPXMHDZGCV-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.78
Rot. Bonds4

About 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46760826) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46760826
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1C
InChIInChI=1S/C19H21N3O2S/c1-4-17(23)20-15-10-7-11-16(13(15)3)21-19(25)22-18(24)14-9-6-5-8-12(14)2/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,25)
InChIKeyCVGUYPXMHDZGCV-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
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

2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 46760897
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
N-[2-methyl-3-(propanoylamino)phenyl]benzamide
CID 38300041

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46760826) is 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2C)c1C.
What is the InChIKey of 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is CVGUYPXMHDZGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-4-17(23)20-15-10-7-11-16(13(15)3)21-19(25)22-18(24)14-9-6-5-8-12(14)2/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).