3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid

C15H20N2O3S — CID 4507253

IUPAC3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H20N2O3S/c1-3-4-5-9-13(18)17-15(21)16-12-8-6-7-11(10(12)2)14(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyJUSDTLUAJYSSBC-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.09
Rot. Bonds6

About 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid

3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid (PubChem CID 4507253) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
PubChem CID4507253
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
SMILESCCCCCC(=O)NC(=S)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H20N2O3S/c1-3-4-5-9-13(18)17-15(21)16-12-8-6-7-11(10(12)2)14(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyJUSDTLUAJYSSBC-UHFFFAOYSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.09
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-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
N-[(2-propan-2-ylphenyl)carbamothioyl]heptanamide
CID 54789169
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]tetradecanamide
CID 54791918
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963

Frequently Asked Questions

What is the IUPAC name of 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid (CID 4507253) is 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid is CCCCCC(=O)NC(=S)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid?
The InChIKey is JUSDTLUAJYSSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-4-5-9-13(18)17-15(21)16-12-8-6-7-11(10(12)2)14(19)20/h6-8H,3-5,9H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid?
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid is sourced from PubChem (CID 4507253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).