S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate

C16H20N2O3S — CID 102024269

IUPACS-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate
SMILESNC(=O)CCC(=O)c1ccccc1SC(=O)NC1CCCC1
InChIInChI=1S/C16H20N2O3S/c17-15(20)10-9-13(19)12-7-3-4-8-14(12)22-16(21)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21)
InChIKeyIEDQCJJMOZLBDK-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.88
Rot. Bonds6

About S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate

S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate (PubChem CID 102024269) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate.

Molecular Properties

Compound NameS-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate
PubChem CID102024269
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameS-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate
SMILESNC(=O)CCC(=O)c1ccccc1SC(=O)NC1CCCC1
InChIInChI=1S/C16H20N2O3S/c17-15(20)10-9-13(19)12-7-3-4-8-14(12)22-16(21)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21)
InChIKeyIEDQCJJMOZLBDK-UHFFFAOYSA-N
XLogP2.88
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-2-oxoethyl)sulfanyl-N-cyclopentylbenzamide
CID 37345038
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
3-amino-1-(2-cyclopropylsulfanylphenyl)propan-1-one
CID 117316970
2-[2-(cycloheptylamino)-2-oxo-1-phenylethyl]benzamide
CID 68907898
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclohexylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2,4,4-trimethylpentan-2-yl)carbamothioate;S-[2-(2-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
CID 159763006
S-thiophen-2-yl N-cyclohexylcarbamothioate
CID 146036114
2-chloro-N-cyclopentylbenzamide
CID 669043
N-cyclopentyl-2-phenacylsulfanylacetamide
CID 126798493
2-(2-chlorophenyl)sulfanyl-N-cyclopentylacetamide
CID 60624624
N-cyclooctyl-5-oxo-5-phenylpentanamide
CID 20969095
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832
2-[2-(cyclohexylcarbamoyl)phenyl]acetic acid
CID 114199766

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate?
The IUPAC name of S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate (CID 102024269) is S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate.
What is the SMILES notation for S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate?
The canonical SMILES for S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate is NC(=O)CCC(=O)c1ccccc1SC(=O)NC1CCCC1.
What is the InChIKey of S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate?
The InChIKey is IEDQCJJMOZLBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c17-15(20)10-9-13(19)12-7-3-4-8-14(12)22-16(21)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21).
What are the key properties of S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate?
S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate has a molecular weight of 320.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-amino-4-oxobutanoyl)phenyl] N-cyclopentylcarbamothioate is sourced from PubChem (CID 102024269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).