3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid

C21H16N2O3S — CID 1327076

IUPAC3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H16N2O3S/c24-19(16-11-9-15(10-12-16)14-5-2-1-3-6-14)23-21(27)22-18-8-4-7-17(13-18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)
InChIKeyJQQOYHLMQIIFNE-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.18
Rot. Bonds4

About 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid

3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (PubChem CID 1327076) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
PubChem CID1327076
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H16N2O3S/c24-19(16-11-9-15(10-12-16)14-5-2-1-3-6-14)23-21(27)22-18-8-4-7-17(13-18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27)
InChIKeyJQQOYHLMQIIFNE-UHFFFAOYSA-N
XLogP4.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.18
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

Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
3-(3-Adamantan-1-yl-ureido)-benzoic acid
CID 44582455
3-{[(4-Methylphenyl)carbamoyl]amino}benzoic acid
CID 4061431
4-(3-Cinnamoyl-2-thioureido)benzoic acid
CID 960740
3-[(Benzylcarbamothioyl)amino]benzoic acid
CID 855802
3-({[(2,2-Dimethylpropanoyl)amino]carbonothioyl}amino)benzoic acid
CID 890171
2-[3-(Naphthalene-2-carbonyl)-thioureido]-benzoic acid
CID 951453
3-(Naphthalen-1-ylcarbamoylamino)benzoic acid
CID 2811510
3-[(4-Biphenylylcarbonyl)amino]-2-methylbenzoic acid
CID 2953735
N-[(4-hydroxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 833376
N-[[3-(hydroxymethyl)anilino]-sulfanylidenemethyl]-4-phenylbenzamide
CID 1014365
Benzoic acid, 4-[[[3-(1-methylethyl)phenyl]amino]carbonyl]-
CID 10379087

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid (CID 1327076) is 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is JQQOYHLMQIIFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-19(16-11-9-15(10-12-16)14-5-2-1-3-6-14)23-21(27)22-18-8-4-7-17(13-18)20(25)26/h1-13H,(H,25,26)(H2,22,23,24,27).
What are the key properties of 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid?
3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 1327076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).