4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide

C18H19N3O3S — CID 1301900

IUPAC4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-16(22)21-18(25)20-14-8-6-13(7-9-14)19-17(23)12-4-10-15(24-2)11-5-12/h4-11H,3H2,1-2H3,(H,19,23)(H2,20,21,22,25)
InChIKeyPDVUQZUQFIWMBC-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.17
Rot. Bonds5

About 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide

4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 1301900) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
PubChem CID1301900
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-3-16(22)21-18(25)20-14-8-6-13(7-9-14)19-17(23)12-4-10-15(24-2)11-5-12/h4-11H,3H2,1-2H3,(H,19,23)(H2,20,21,22,25)
InChIKeyPDVUQZUQFIWMBC-UHFFFAOYSA-N
XLogP3.17
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide (CID 1301900) is 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide is CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is PDVUQZUQFIWMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-16(22)21-18(25)20-14-8-6-13(7-9-14)19-17(23)12-4-10-15(24-2)11-5-12/h4-11H,3H2,1-2H3,(H,19,23)(H2,20,21,22,25).
What are the key properties of 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide?
4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 357.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(propanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 1301900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).