N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide

C19H21NS — CID 132966982

IUPACN-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide
SMILESCC(=S)N(C/C=C/c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C19H21NS/c1-16-10-12-18(13-11-16)9-6-14-20(17(2)21)15-19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3/b9-6+
InChIKeyRWSHLNGMDOXXMS-RMKNXTFCSA-N
MW295.45 g/mol
LogP4.86
Rot. Bonds5

About N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide

N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide (PubChem CID 132966982) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide
PubChem CID132966982
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC NameN-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide
SMILESCC(=S)N(C/C=C/c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C19H21NS/c1-16-10-12-18(13-11-16)9-6-14-20(17(2)21)15-19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3/b9-6+
InChIKeyRWSHLNGMDOXXMS-RMKNXTFCSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(E)-3-naphthalen-2-ylprop-2-enyl]ethanethioamide
CID 132966985
(E)-N,N-dibenzyl-1,2-bis(4-methylphenyl)ethenamine
CID 132850322
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
1-methyl-4-[4-[(E)-3-phenylprop-1-enyl]phenyl]benzene
CID 144681083
(Z)-N-benzyl-N-methyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 54603104
4-methyl-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 10617075
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 922734
(E)-N-benzyl-N-(furan-2-ylmethyl)-3-(4-methylphenyl)prop-2-enamide
CID 18830821
2-[benzyl-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]amino]ethanol
CID 40514905
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8544482
N-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]aniline
CID 6268194

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide?
The IUPAC name of N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide (CID 132966982) is N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide.
What is the SMILES notation for N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide?
The canonical SMILES for N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide is CC(=S)N(C/C=C/c1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide?
The InChIKey is RWSHLNGMDOXXMS-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H21NS/c1-16-10-12-18(13-11-16)9-6-14-20(17(2)21)15-19-7-4-3-5-8-19/h3-13H,14-15H2,1-2H3/b9-6+.
What are the key properties of N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide?
N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide has a molecular weight of 295.45 g/mol, XLogP of 4.86, 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-(4-methylphenyl)prop-2-enyl]ethanethioamide is sourced from PubChem (CID 132966982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).