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

C18H19N3O2S — CID 801909

IUPAC4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19N3O2S/c1-3-16(22)19-14-5-4-6-15(11-14)20-18(24)21-17(23)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyVBVONYSEWXOOJV-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.47
Rot. Bonds4

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

4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 801909) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID801909
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H19N3O2S/c1-3-16(22)19-14-5-4-6-15(11-14)20-18(24)21-17(23)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,24)
InChIKeyVBVONYSEWXOOJV-UHFFFAOYSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 801909) is 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is VBVONYSEWXOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-16(22)19-14-5-4-6-15(11-14)20-18(24)21-17(23)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H,19,22)(H2,20,21,23,24).
What are the key properties of 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 341.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 801909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).