methyl 4-(pentanoylcarbamothioylamino)benzoate

C14H18N2O3S — CID 4925700

IUPACmethyl 4-(pentanoylcarbamothioylamino)benzoate
SMILESCCCCC(=O)NC(=S)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18N2O3S/c1-3-4-5-12(17)16-14(20)15-11-8-6-10(7-9-11)13(18)19-2/h6-9H,3-5H2,1-2H3,(H2,15,16,17,20)
InChIKeyNPGGUQHNAXHTAN-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.48
Rot. Bonds5

About methyl 4-(pentanoylcarbamothioylamino)benzoate

methyl 4-(pentanoylcarbamothioylamino)benzoate (PubChem CID 4925700) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 4-(pentanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(pentanoylcarbamothioylamino)benzoate
PubChem CID4925700
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-(pentanoylcarbamothioylamino)benzoate
SMILESCCCCC(=O)NC(=S)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18N2O3S/c1-3-4-5-12(17)16-14(20)15-11-8-6-10(7-9-11)13(18)19-2/h6-9H,3-5H2,1-2H3,(H2,15,16,17,20)
InChIKeyNPGGUQHNAXHTAN-UHFFFAOYSA-N
XLogP2.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
CID 19187732
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
methyl 4-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pentanoylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(pentanoylcarbamothioylamino)benzoate (CID 4925700) is methyl 4-(pentanoylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(pentanoylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(pentanoylcarbamothioylamino)benzoate is CCCCC(=O)NC(=S)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(pentanoylcarbamothioylamino)benzoate?
The InChIKey is NPGGUQHNAXHTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-4-5-12(17)16-14(20)15-11-8-6-10(7-9-11)13(18)19-2/h6-9H,3-5H2,1-2H3,(H2,15,16,17,20).
What are the key properties of methyl 4-(pentanoylcarbamothioylamino)benzoate?
methyl 4-(pentanoylcarbamothioylamino)benzoate has a molecular weight of 294.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pentanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 4925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).