3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide

C12H15NOS — CID 60667719

IUPAC3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(CSC)c1
InChIInChI=1S/C12H15NOS/c1-3-7-13-12(14)11-6-4-5-10(8-11)9-15-2/h3-6,8H,1,7,9H2,2H3,(H,13,14)
InChIKeyZNFFSFNQHLJNML-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.47
Rot. Bonds5

About 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide

3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide (PubChem CID 60667719) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
PubChem CID60667719
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(CSC)c1
InChIInChI=1S/C12H15NOS/c1-3-7-13-12(14)11-6-4-5-10(8-11)9-15-2/h3-6,8H,1,7,9H2,2H3,(H,13,14)
InChIKeyZNFFSFNQHLJNML-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 ≤ 500221.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
(2S)-2-hydroxy-3-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 114006434
N-(3-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 65031487
N-(2,2-difluoro-3-hydroxypropyl)-3-(methylsulfanylmethyl)benzamide
CID 104858070
3-N-(4-acetylphenyl)-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109051001
N-(3-hydroxypentyl)-3-(methylsulfanylmethyl)benzamide
CID 115703473
3-(methylsulfanylmethyl)-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114182043
N-prop-2-enyl-3-(2-thiophen-3-ylethyl)benzamide
CID 91610141
N-[(2-chlorophenyl)methyl]-3-(methylsulfanylmethyl)benzamide
CID 9209764
3-(methylsulfanylmethyl)benzoate
CID 7129113
3-ethoxy-N-prop-2-enylbenzamide
CID 4957446
3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483484

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide (CID 60667719) is 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(CSC)c1.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide?
The InChIKey is ZNFFSFNQHLJNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-7-13-12(14)11-6-4-5-10(8-11)9-15-2/h3-6,8H,1,7,9H2,2H3,(H,13,14).
What are the key properties of 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide?
3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide has a molecular weight of 221.32 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 3-(methylsulfanylmethyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 60667719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).