3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid

C12H12Cl2N2O3S — CID 91688279

IUPAC3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid
SMILESCCCC(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-2-3-9(17)16-12(20)15-8-5-6(11(18)19)4-7(13)10(8)14/h4-5H,2-3H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyUSCRILMUBQCPIS-UHFFFAOYSA-N
MW335.21 g/mol
LogP3.30
Rot. Bonds4

About 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid

3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid (PubChem CID 91688279) has the molecular formula C12H12Cl2N2O3S and a molecular weight of 335.21 g/mol. Its IUPAC name is 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid
PubChem CID91688279
Molecular FormulaC12H12Cl2N2O3S
Molecular Weight335.21 g/mol
Exact Mass333.99
IUPAC Name3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid
SMILESCCCC(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C12H12Cl2N2O3S/c1-2-3-9(17)16-12(20)15-8-5-6(11(18)19)4-7(13)10(8)14/h4-5H,2-3H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyUSCRILMUBQCPIS-UHFFFAOYSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 53.30
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

3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid
CID 91688278
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
CID 25239385
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253
N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3483865
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
(E)-3-[4-chloro-3-(pentanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688599

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid?
The IUPAC name of 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid (CID 91688279) is 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid.
What is the SMILES notation for 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid?
The canonical SMILES for 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid is CCCC(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid?
The InChIKey is USCRILMUBQCPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3S/c1-2-3-9(17)16-12(20)15-8-5-6(11(18)19)4-7(13)10(8)14/h4-5H,2-3H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid?
3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid has a molecular weight of 335.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid is sourced from PubChem (CID 91688279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).