4-[(2-phenylacetyl)carbamothioylamino]benzamide

C16H15N3O2S — CID 916512

IUPAC4-[(2-phenylacetyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2S/c17-15(21)12-6-8-13(9-7-12)18-16(22)19-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,21)(H2,18,19,20,22)
InChIKeyNFKZYWHUPIFVRZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.84
Rot. Bonds4

About 4-[(2-phenylacetyl)carbamothioylamino]benzamide

4-[(2-phenylacetyl)carbamothioylamino]benzamide (PubChem CID 916512) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(2-phenylacetyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[(2-phenylacetyl)carbamothioylamino]benzamide
PubChem CID916512
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[(2-phenylacetyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H15N3O2S/c17-15(21)12-6-8-13(9-7-12)18-16(22)19-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,21)(H2,18,19,20,22)
InChIKeyNFKZYWHUPIFVRZ-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.84
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-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 26160937
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
2-phenyl-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 1296910
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 17194989
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
CID 26160978
4-(3-phenylpropanoylamino)benzamide
CID 675903
propyl 4-[(4-carbamoylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4933456
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylacetyl)carbamothioylamino]benzamide?
The IUPAC name of 4-[(2-phenylacetyl)carbamothioylamino]benzamide (CID 916512) is 4-[(2-phenylacetyl)carbamothioylamino]benzamide.
What is the SMILES notation for 4-[(2-phenylacetyl)carbamothioylamino]benzamide?
The canonical SMILES for 4-[(2-phenylacetyl)carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2-phenylacetyl)carbamothioylamino]benzamide?
The InChIKey is NFKZYWHUPIFVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-15(21)12-6-8-13(9-7-12)18-16(22)19-14(20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,21)(H2,18,19,20,22).
What are the key properties of 4-[(2-phenylacetyl)carbamothioylamino]benzamide?
4-[(2-phenylacetyl)carbamothioylamino]benzamide has a molecular weight of 313.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylacetyl)carbamothioylamino]benzamide is sourced from PubChem (CID 916512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).