3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid

C13H14Cl2N2O3S — CID 91688278

IUPAC3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid
SMILESCC(C)CC(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3S/c1-6(2)3-10(18)17-13(21)16-9-5-7(12(19)20)4-8(14)11(9)15/h4-6H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeySSEWLBZQIQGRIL-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.55
Rot. Bonds4

About 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid

3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid (PubChem CID 91688278) has the molecular formula C13H14Cl2N2O3S and a molecular weight of 349.24 g/mol. Its IUPAC name is 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid
PubChem CID91688278
Molecular FormulaC13H14Cl2N2O3S
Molecular Weight349.24 g/mol
Exact Mass348.01
IUPAC Name3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid
SMILESCC(C)CC(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3S/c1-6(2)3-10(18)17-13(21)16-9-5-7(12(19)20)4-8(14)11(9)15/h4-6H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeySSEWLBZQIQGRIL-UHFFFAOYSA-N
XLogP3.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.55
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-(butanoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688279
4-chloro-3-(3-methylbutanoylcarbamothioylamino)benzoate
CID 2364414
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
CID 2946302
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
CID 4941797
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
4-methoxy-3-(4-methylpentanoylcarbamothioylamino)benzoic acid
CID 28686747
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
CID 3671282
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid (CID 91688278) is 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid is CC(C)CC(=O)NC(=S)Nc1cc(C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid?
The InChIKey is SSEWLBZQIQGRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3S/c1-6(2)3-10(18)17-13(21)16-9-5-7(12(19)20)4-8(14)11(9)15/h4-6H,3H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid?
3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid has a molecular weight of 349.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-(3-methylbutanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91688278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).