3-[(2-phenylacetyl)carbamothioylamino]benzamide

C16H15N3O2S — CID 26160937

IUPAC3-[(2-phenylacetyl)carbamothioylamino]benzamide
SMILESNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H15N3O2S/c17-15(21)12-7-4-8-13(10-12)18-16(22)19-14(20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,17,21)(H2,18,19,20,22)
InChIKeyBIGIKOPRCBWWRS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.84
Rot. Bonds4

About 3-[(2-phenylacetyl)carbamothioylamino]benzamide

3-[(2-phenylacetyl)carbamothioylamino]benzamide (PubChem CID 26160937) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(2-phenylacetyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-[(2-phenylacetyl)carbamothioylamino]benzamide
PubChem CID26160937
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-[(2-phenylacetyl)carbamothioylamino]benzamide
SMILESNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H15N3O2S/c17-15(21)12-7-4-8-13(10-12)18-16(22)19-14(20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,17,21)(H2,18,19,20,22)
InChIKeyBIGIKOPRCBWWRS-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-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
CID 26160978
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
3-[(2-phenylacetyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168214
2-phenyl-N-[3-(phenylcarbamothioylamino)phenyl]acetamide
CID 17235513
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 107811064
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
2-(4-chlorophenyl)-N-[(3-hydroxyphenyl)carbamothioyl]acetamide
CID 4939207
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 3875315

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylacetyl)carbamothioylamino]benzamide?
The IUPAC name of 3-[(2-phenylacetyl)carbamothioylamino]benzamide (CID 26160937) is 3-[(2-phenylacetyl)carbamothioylamino]benzamide.
What is the SMILES notation for 3-[(2-phenylacetyl)carbamothioylamino]benzamide?
The canonical SMILES for 3-[(2-phenylacetyl)carbamothioylamino]benzamide is NC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-[(2-phenylacetyl)carbamothioylamino]benzamide?
The InChIKey is BIGIKOPRCBWWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-15(21)12-7-4-8-13(10-12)18-16(22)19-14(20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,17,21)(H2,18,19,20,22).
What are the key properties of 3-[(2-phenylacetyl)carbamothioylamino]benzamide?
3-[(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 3-[(2-phenylacetyl)carbamothioylamino]benzamide is sourced from PubChem (CID 26160937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).