2-(acetylcarbamothioylamino)-N-phenylbenzamide

C16H15N3O2S — CID 974381

IUPAC2-(acetylcarbamothioylamino)-N-phenylbenzamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyHTONHNHALQSHEZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.77
Rot. Bonds3

About 2-(acetylcarbamothioylamino)-N-phenylbenzamide

2-(acetylcarbamothioylamino)-N-phenylbenzamide (PubChem CID 974381) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-(acetylcarbamothioylamino)-N-phenylbenzamide.

Molecular Properties

Compound Name2-(acetylcarbamothioylamino)-N-phenylbenzamide
PubChem CID974381
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-(acetylcarbamothioylamino)-N-phenylbenzamide
SMILESCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,21)(H2,17,19,20,22)
InChIKeyHTONHNHALQSHEZ-UHFFFAOYSA-N
XLogP2.77
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.77
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 2-(acetylcarbamothioylamino)-N-phenylbenzamide?
The IUPAC name of 2-(acetylcarbamothioylamino)-N-phenylbenzamide (CID 974381) is 2-(acetylcarbamothioylamino)-N-phenylbenzamide.
What is the SMILES notation for 2-(acetylcarbamothioylamino)-N-phenylbenzamide?
The canonical SMILES for 2-(acetylcarbamothioylamino)-N-phenylbenzamide is CC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-(acetylcarbamothioylamino)-N-phenylbenzamide?
The InChIKey is HTONHNHALQSHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11(20)17-16(22)19-14-10-6-5-9-13(14)15(21)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,21)(H2,17,19,20,22).
What are the key properties of 2-(acetylcarbamothioylamino)-N-phenylbenzamide?
2-(acetylcarbamothioylamino)-N-phenylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylcarbamothioylamino)-N-phenylbenzamide is sourced from PubChem (CID 974381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).