N-benzyl-4-oxopentanethioamide

C12H15NOS — CID 141297751

IUPACN-benzyl-4-oxopentanethioamide
SMILESCC(=O)CCC(=S)NCc1ccccc1
InChIInChI=1S/C12H15NOS/c1-10(14)7-8-12(15)13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)
InChIKeyFTZVQYUSQWLUEU-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.47
Rot. Bonds5

About N-benzyl-4-oxopentanethioamide

N-benzyl-4-oxopentanethioamide (PubChem CID 141297751) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is N-benzyl-4-oxopentanethioamide.

Molecular Properties

Compound NameN-benzyl-4-oxopentanethioamide
PubChem CID141297751
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC NameN-benzyl-4-oxopentanethioamide
SMILESCC(=O)CCC(=S)NCc1ccccc1
InChIInChI=1S/C12H15NOS/c1-10(14)7-8-12(15)13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)
InChIKeyFTZVQYUSQWLUEU-UHFFFAOYSA-N
XLogP2.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzylethanethioamide
CID 3598879
N-benzyl-4-fluoro-7-oxooctanamide
CID 154713599
N-benzylacetamide;toluene
CID 175498463
N-benzylacetamide;ethanamine
CID 22257034
N-(2-phenylethanethioyl)acetamide
CID 130016575
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
1-phenylhexane-2,5-dione
CID 10035428
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
1-benzyl-3-methylurea;ethane
CID 90763782
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
4-(benzylamino)-3-chloropent-3-en-2-one
CID 155817862
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-oxopentanethioamide?
The IUPAC name of N-benzyl-4-oxopentanethioamide (CID 141297751) is N-benzyl-4-oxopentanethioamide.
What is the SMILES notation for N-benzyl-4-oxopentanethioamide?
The canonical SMILES for N-benzyl-4-oxopentanethioamide is CC(=O)CCC(=S)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-oxopentanethioamide?
The InChIKey is FTZVQYUSQWLUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10(14)7-8-12(15)13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15).
What are the key properties of N-benzyl-4-oxopentanethioamide?
N-benzyl-4-oxopentanethioamide has a molecular weight of 221.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-oxopentanethioamide is sourced from PubChem (CID 141297751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).