4-(4-chlorobutanoylcarbamothioylamino)benzoic acid

C12H13ClN2O3S — CID 4505326

IUPAC4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
SMILESO=C(CCCCl)NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13ClN2O3S/c13-7-1-2-10(16)15-12(19)14-9-5-3-8(4-6-9)11(17)18/h3-6H,1-2,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHDOLOOFYNGUQJF-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.22
Rot. Bonds5

About 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid

4-(4-chlorobutanoylcarbamothioylamino)benzoic acid (PubChem CID 4505326) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
PubChem CID4505326
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
SMILESO=C(CCCCl)NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13ClN2O3S/c13-7-1-2-10(16)15-12(19)14-9-5-3-8(4-6-9)11(17)18/h3-6H,1-2,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHDOLOOFYNGUQJF-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
CID 4659446
4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635791
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
2-(4-chlorobutanoylcarbamothioylamino)-3,5-diiodobenzoic acid
CID 5193315
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
4-(3-chloropropylcarbamoylamino)benzoic acid
CID 127562069
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-[(4-anilinophenyl)carbamothioyl]hexanamide
CID 4954014

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid?
The IUPAC name of 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid (CID 4505326) is 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid?
The canonical SMILES for 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid is O=C(CCCCl)NC(=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid?
The InChIKey is HDOLOOFYNGUQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-7-1-2-10(16)15-12(19)14-9-5-3-8(4-6-9)11(17)18/h3-6H,1-2,7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid?
4-(4-chlorobutanoylcarbamothioylamino)benzoic acid has a molecular weight of 300.77 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutanoylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 4505326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).