N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide

C22H21NS — CID 132966985

IUPACN-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide
SMILESCC(=S)N(C/C=C/c1ccc2ccccc2c1)Cc1ccccc1
InChIInChI=1S/C22H21NS/c1-18(24)23(17-20-8-3-2-4-9-20)15-7-10-19-13-14-21-11-5-6-12-22(21)16-19/h2-14,16H,15,17H2,1H3/b10-7+
InChIKeyRXEBGIJEPOTYMO-JXMROGBWSA-N
MW331.48 g/mol
LogP5.70
Rot. Bonds5

About N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide

N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide (PubChem CID 132966985) has the molecular formula C22H21NS and a molecular weight of 331.48 g/mol. Its IUPAC name is N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide
PubChem CID132966985
Molecular FormulaC22H21NS
Molecular Weight331.48 g/mol
Exact Mass331.14
IUPAC NameN-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide
SMILESCC(=S)N(C/C=C/c1ccc2ccccc2c1)Cc1ccccc1
InChIInChI=1S/C22H21NS/c1-18(24)23(17-20-8-3-2-4-9-20)15-7-10-19-13-14-21-11-5-6-12-22(21)16-19/h2-14,16H,15,17H2,1H3/b10-7+
InChIKeyRXEBGIJEPOTYMO-JXMROGBWSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide?
The IUPAC name of N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide (CID 132966985) is N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide.
What is the SMILES notation for N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide?
The canonical SMILES for N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide is CC(=S)N(C/C=C/c1ccc2ccccc2c1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide?
The InChIKey is RXEBGIJEPOTYMO-JXMROGBWSA-N. The full InChI is InChI=1S/C22H21NS/c1-18(24)23(17-20-8-3-2-4-9-20)15-7-10-19-13-14-21-11-5-6-12-22(21)16-19/h2-14,16H,15,17H2,1H3/b10-7+.
What are the key properties of N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide?
N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide has a molecular weight of 331.48 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide is sourced from PubChem (CID 132966985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).