N-benzylethanethioamide

C9H11NS — CID 3598879

IUPACN-benzylethanethioamide
SMILESCC(=S)NCc1ccccc1
InChIInChI=1S/C9H11NS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)
InChIKeyDAENMPDSCKPTEP-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.12
Rot. Bonds2

About N-benzylethanethioamide

N-benzylethanethioamide (PubChem CID 3598879) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is N-benzylethanethioamide.

Molecular Properties

Compound NameN-benzylethanethioamide
PubChem CID3598879
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC NameN-benzylethanethioamide
SMILESCC(=S)NCc1ccccc1
InChIInChI=1S/C9H11NS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)
InChIKeyDAENMPDSCKPTEP-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)ethanethioamide
CID 58678856
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-benzyl-4-oxopentanethioamide
CID 141297751
sodium;benzylthiourea;hydride
CID 173079334
3-benzyl-1,1-diethylthiourea
CID 10922120
1-benzyl-3-propylthiourea
CID 12725927
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
N-benzylacetamide;toluene
CID 175498463

Frequently Asked Questions

What is the IUPAC name of N-benzylethanethioamide?
The IUPAC name of N-benzylethanethioamide (CID 3598879) is N-benzylethanethioamide.
What is the SMILES notation for N-benzylethanethioamide?
The canonical SMILES for N-benzylethanethioamide is CC(=S)NCc1ccccc1.
What is the InChIKey of N-benzylethanethioamide?
The InChIKey is DAENMPDSCKPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11).
What are the key properties of N-benzylethanethioamide?
N-benzylethanethioamide has a molecular weight of 165.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylethanethioamide is sourced from PubChem (CID 3598879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).