3-(N-methylanilino)-1-phenylprop-2-ene-1-thione

C16H15NS — CID 131878867

IUPAC3-(N-methylanilino)-1-phenylprop-2-ene-1-thione
SMILESCN(C=CC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NS/c1-17(15-10-6-3-7-11-15)13-12-16(18)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyINYMEJIKWQZMCK-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.05
Rot. Bonds4

About 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione

3-(N-methylanilino)-1-phenylprop-2-ene-1-thione (PubChem CID 131878867) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-(N-methylanilino)-1-phenylprop-2-ene-1-thione
PubChem CID131878867
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-(N-methylanilino)-1-phenylprop-2-ene-1-thione
SMILESCN(C=CC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NS/c1-17(15-10-6-3-7-11-15)13-12-16(18)14-8-4-2-5-9-14/h2-13H,1H3
InChIKeyINYMEJIKWQZMCK-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(N-methylanilino)penta-1,4-dien-3-one
CID 3775115
N-but-1-enyl-N-methylaniline
CID 54394992
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513
(2E)-2-(dimethylhydrazinylidene)-1-phenylethanethione
CID 15938151
(Z)-3-(dimethylamino)-1-(4-methylphenyl)prop-2-ene-1-thione
CID 134891502
(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione
CID 10999779
2-(dimethylamino)-1-phenylprop-2-ene-1-thione
CID 88692044
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
3-(3,4-dimethylphenyl)-1-phenylprop-2-ene-1-thione
CID 54559860
4-[methyl(2-phenylethenyl)amino]phenol
CID 174417234
3-(2-iodo-4-methylphenyl)-1-phenylprop-2-ene-1-thione
CID 54161811
N,N-dimethylaniline;methanol
CID 143205399

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione (CID 131878867) is 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione is CN(C=CC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione?
The InChIKey is INYMEJIKWQZMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-17(15-10-6-3-7-11-15)13-12-16(18)14-8-4-2-5-9-14/h2-13H,1H3.
What are the key properties of 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione?
3-(N-methylanilino)-1-phenylprop-2-ene-1-thione has a molecular weight of 253.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 131878867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).