3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide

C19H21N3O2S — CID 1138855

IUPAC3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21N3O2S/c1-4-17(23)20-15-7-9-16(10-8-15)21-19(25)22-18(24)14-6-5-12(2)13(3)11-14/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,25)
InChIKeyJFQRSXONFSKNOT-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.78
Rot. Bonds4

About 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide

3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1138855) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID1138855
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21N3O2S/c1-4-17(23)20-15-7-9-16(10-8-15)21-19(25)22-18(24)14-6-5-12(2)13(3)11-14/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,25)
InChIKeyJFQRSXONFSKNOT-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

3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 54792329
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46761468

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 1138855) is 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is JFQRSXONFSKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-4-17(23)20-15-7-9-16(10-8-15)21-19(25)22-18(24)14-6-5-12(2)13(3)11-14/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,25).
What are the key properties of 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide?
3,4-dimethyl-N-[[4-(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 3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1138855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).