3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid

C17H14Cl2N2O4S — CID 3280416

IUPAC3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C17H14Cl2N2O4S/c1-2-25-11-5-3-4-9(6-11)15(22)21-17(26)20-14-12(16(23)24)7-10(18)8-13(14)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyDLSJJISNQSEBGA-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.22
Rot. Bonds5

About 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid

3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3280416) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID3280416
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Name3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C17H14Cl2N2O4S/c1-2-25-11-5-3-4-9(6-11)15(22)21-17(26)20-14-12(16(23)24)7-10(18)8-13(14)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)
InChIKeyDLSJJISNQSEBGA-UHFFFAOYSA-N
XLogP4.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
CID 3280420
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
5-bromo-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 1305042
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
2-chloro-5-[(3-ethoxybenzoyl)amino]benzoic acid
CID 28672085
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid (CID 3280416) is 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid is CCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is DLSJJISNQSEBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c1-2-25-11-5-3-4-9(6-11)15(22)21-17(26)20-14-12(16(23)24)7-10(18)8-13(14)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 413.28 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3280416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).