N-[3-(propanoylcarbamothioylamino)phenyl]benzamide

C17H17N3O2S — CID 884209

IUPACN-[3-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-2-15(21)20-17(23)19-14-10-6-9-13(11-14)18-16(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,21,23)
InChIKeyBYTOBENSSNVQAW-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.16
Rot. Bonds4

About N-[3-(propanoylcarbamothioylamino)phenyl]benzamide

N-[3-(propanoylcarbamothioylamino)phenyl]benzamide (PubChem CID 884209) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[3-(propanoylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(propanoylcarbamothioylamino)phenyl]benzamide
PubChem CID884209
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[3-(propanoylcarbamothioylamino)phenyl]benzamide
SMILESCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-2-15(21)20-17(23)19-14-10-6-9-13(11-14)18-16(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,21,23)
InChIKeyBYTOBENSSNVQAW-UHFFFAOYSA-N
XLogP3.16
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.16
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-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
N'-Phenyl-N-benzoylthiourea
CID 728148
N-(3-(Benzoylamino)phenyl)benzamide
CID 252604
Benzamide, 4-amino-N-(3-aminophenyl)-
CID 75870
Tenovin-1
CID 1013376
1-Benzoyl-3-phenylurea
CID 74566
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 728738
Benzamide, N-(3-aminophenyl)-
CID 72896
Tenovin-6
CID 24772043
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912

Frequently Asked Questions

What is the IUPAC name of N-[3-(propanoylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of N-[3-(propanoylcarbamothioylamino)phenyl]benzamide (CID 884209) is N-[3-(propanoylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for N-[3-(propanoylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for N-[3-(propanoylcarbamothioylamino)phenyl]benzamide is CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-(propanoylcarbamothioylamino)phenyl]benzamide?
The InChIKey is BYTOBENSSNVQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-15(21)20-17(23)19-14-10-6-9-13(11-14)18-16(22)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-[3-(propanoylcarbamothioylamino)phenyl]benzamide?
N-[3-(propanoylcarbamothioylamino)phenyl]benzamide has a molecular weight of 327.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propanoylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 884209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).