propyl 4-(tetradecanoylcarbamothioylamino)benzoate

C25H40N2O3S — CID 54791851

IUPACpropyl 4-(tetradecanoylcarbamothioylamino)benzoate
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C25H40N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23(28)27-25(31)26-22-18-16-21(17-19-22)24(29)30-20-4-2/h16-19H,3-15,20H2,1-2H3,(H2,26,27,28,31)
InChIKeyOCUNFEXUZDEQBV-UHFFFAOYSA-N
MW448.67 g/mol
LogP6.77
Rot. Bonds16

About propyl 4-(tetradecanoylcarbamothioylamino)benzoate

propyl 4-(tetradecanoylcarbamothioylamino)benzoate (PubChem CID 54791851) has the molecular formula C25H40N2O3S and a molecular weight of 448.67 g/mol. Its IUPAC name is propyl 4-(tetradecanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(tetradecanoylcarbamothioylamino)benzoate
PubChem CID54791851
Molecular FormulaC25H40N2O3S
Molecular Weight448.67 g/mol
Exact Mass448.28
IUPAC Namepropyl 4-(tetradecanoylcarbamothioylamino)benzoate
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)OCCC)cc1
InChIInChI=1S/C25H40N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23(28)27-25(31)26-22-18-16-21(17-19-22)24(29)30-20-4-2/h16-19H,3-15,20H2,1-2H3,(H2,26,27,28,31)
InChIKeyOCUNFEXUZDEQBV-UHFFFAOYSA-N
XLogP6.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
pentyl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188377
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
hexyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189211
butyl 4-(decanoylamino)benzoate
CID 3404776
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
CID 54791193
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223

Frequently Asked Questions

What is the IUPAC name of propyl 4-(tetradecanoylcarbamothioylamino)benzoate?
The IUPAC name of propyl 4-(tetradecanoylcarbamothioylamino)benzoate (CID 54791851) is propyl 4-(tetradecanoylcarbamothioylamino)benzoate.
What is the SMILES notation for propyl 4-(tetradecanoylcarbamothioylamino)benzoate?
The canonical SMILES for propyl 4-(tetradecanoylcarbamothioylamino)benzoate is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)OCCC)cc1.
What is the InChIKey of propyl 4-(tetradecanoylcarbamothioylamino)benzoate?
The InChIKey is OCUNFEXUZDEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-23(28)27-25(31)26-22-18-16-21(17-19-22)24(29)30-20-4-2/h16-19H,3-15,20H2,1-2H3,(H2,26,27,28,31).
What are the key properties of propyl 4-(tetradecanoylcarbamothioylamino)benzoate?
propyl 4-(tetradecanoylcarbamothioylamino)benzoate has a molecular weight of 448.67 g/mol, XLogP of 6.77, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(tetradecanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 54791851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).