3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid

C11H10Cl2N2O3S — CID 960380

IUPAC3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
SMILESCCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H10Cl2N2O3S/c1-2-8(16)14-11(19)15-9-6(10(17)18)3-5(12)4-7(9)13/h3-4H,2H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyPVNFXFQKOMTHHV-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.91
Rot. Bonds3

About 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid

3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid (PubChem CID 960380) has the molecular formula C11H10Cl2N2O3S and a molecular weight of 321.19 g/mol. Its IUPAC name is 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
PubChem CID960380
Molecular FormulaC11H10Cl2N2O3S
Molecular Weight321.19 g/mol
Exact Mass319.98
IUPAC Name3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
SMILESCCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H10Cl2N2O3S/c1-2-8(16)14-11(19)15-9-6(10(17)18)3-5(12)4-7(9)13/h3-4H,2H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyPVNFXFQKOMTHHV-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.91
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

3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
3,5-dichloro-2-(octanoylamino)benzoic acid
CID 43331454
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290456
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
3,5-dichloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43360203
2-(but-3-enoylamino)-3,5-dichlorobenzoic acid
CID 55103432
2-[[2-[acetyl(methyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 43360198

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid (CID 960380) is 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid is CCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid?
The InChIKey is PVNFXFQKOMTHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3S/c1-2-8(16)14-11(19)15-9-6(10(17)18)3-5(12)4-7(9)13/h3-4H,2H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid?
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid has a molecular weight of 321.19 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 960380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).