3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid

C14H10Cl2N2O2S — CID 17381526

IUPAC3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H10Cl2N2O2S/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyOORCKAGPYLEENA-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.50
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid

3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid (PubChem CID 17381526) has the molecular formula C14H10Cl2N2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
PubChem CID17381526
Molecular FormulaC14H10Cl2N2O2S
Molecular Weight341.22 g/mol
Exact Mass339.98
IUPAC Name3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H10Cl2N2O2S/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyOORCKAGPYLEENA-UHFFFAOYSA-N
XLogP4.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
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3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
1-(3,4-dichlorophenyl)-3-(3-nitrophenyl)thiourea
CID 2200080
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
3-(carbamoylamino)-N-(3,4-dichlorophenyl)benzamide
CID 29201519
2-[(E)-[(3-carboxyphenyl)carbamothioylhydrazinylidene]methyl]-4-chlorophenolate
CID 135678789
1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea
CID 4198960
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
3-(3-chloro-4-fluoroanilino)benzoic acid
CID 82536192
3-[(2-chlorobenzoyl)amino]benzoic acid;hydrochloride
CID 67246588
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CID 60657143

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid (CID 17381526) is 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid is O=C(O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid?
The InChIKey is OORCKAGPYLEENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O2S/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid?
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid has a molecular weight of 341.22 g/mol, XLogP of 4.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 17381526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).