N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide

C14H19NOS — CID 10753156

IUPACN-but-3-enyl-2-(ethylsulfanylmethyl)benzamide
SMILESC=CCCNC(=O)c1ccccc1CSCC
InChIInChI=1S/C14H19NOS/c1-3-5-10-15-14(16)13-9-7-6-8-12(13)11-17-4-2/h3,6-9H,1,4-5,10-11H2,2H3,(H,15,16)
InChIKeyHITWRRJIMZCPPU-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.25
Rot. Bonds7

About N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide

N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide (PubChem CID 10753156) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-but-3-enyl-2-(ethylsulfanylmethyl)benzamide
PubChem CID10753156
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-but-3-enyl-2-(ethylsulfanylmethyl)benzamide
SMILESC=CCCNC(=O)c1ccccc1CSCC
InChIInChI=1S/C14H19NOS/c1-3-5-10-15-14(16)13-9-7-6-8-12(13)11-17-4-2/h3,6-9H,1,4-5,10-11H2,2H3,(H,15,16)
InChIKeyHITWRRJIMZCPPU-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide?
The IUPAC name of N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide (CID 10753156) is N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide.
What is the SMILES notation for N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide?
The canonical SMILES for N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide is C=CCCNC(=O)c1ccccc1CSCC.
What is the InChIKey of N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide?
The InChIKey is HITWRRJIMZCPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-5-10-15-14(16)13-9-7-6-8-12(13)11-17-4-2/h3,6-9H,1,4-5,10-11H2,2H3,(H,15,16).
What are the key properties of N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide?
N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide has a molecular weight of 249.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-(ethylsulfanylmethyl)benzamide is sourced from PubChem (CID 10753156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).