5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid

C14H17ClN2O3S — CID 3474363

IUPAC5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
SMILESCCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H17ClN2O3S/c1-2-3-4-5-12(18)17-14(21)16-11-7-6-9(15)8-10(11)13(19)20/h6-8H,2-5H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyXXUVXWFMTHXJGO-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.43
Rot. Bonds6

About 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid

5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid (PubChem CID 3474363) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
PubChem CID3474363
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
SMILESCCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H17ClN2O3S/c1-2-3-4-5-12(18)17-14(21)16-11-7-6-9(15)8-10(11)13(19)20/h6-8H,2-5H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyXXUVXWFMTHXJGO-UHFFFAOYSA-N
XLogP3.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
5-chloro-2-[[(Z)-docos-13-enoyl]amino]benzoic acid
CID 70363049
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253
5-chloro-2-(methylcarbamothioylamino)benzoic acid
CID 91687135
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid (CID 3474363) is 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid is CCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid?
The InChIKey is XXUVXWFMTHXJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-3-4-5-12(18)17-14(21)16-11-7-6-9(15)8-10(11)13(19)20/h6-8H,2-5H2,1H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid?
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid has a molecular weight of 328.82 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 3474363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).