3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione

C21H26N2S — CID 54079181

IUPAC3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione
SMILESCCc1c(N(C)C)cc(C=CC(=S)c2ccccc2)cc1N(C)C
InChIInChI=1S/C21H26N2S/c1-6-18-19(22(2)3)14-16(15-20(18)23(4)5)12-13-21(24)17-10-8-7-9-11-17/h7-15H,6H2,1-5H3
InChIKeyMLWCNOGHNOBEMA-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.81
Rot. Bonds6

About 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione

3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione (PubChem CID 54079181) has the molecular formula C21H26N2S and a molecular weight of 338.52 g/mol. Its IUPAC name is 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione.

Molecular Properties

Compound Name3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione
PubChem CID54079181
Molecular FormulaC21H26N2S
Molecular Weight338.52 g/mol
Exact Mass338.18
IUPAC Name3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione
SMILESCCc1c(N(C)C)cc(C=CC(=S)c2ccccc2)cc1N(C)C
InChIInChI=1S/C21H26N2S/c1-6-18-19(22(2)3)14-16(15-20(18)23(4)5)12-13-21(24)17-10-8-7-9-11-17/h7-15H,6H2,1-5H3
InChIKeyMLWCNOGHNOBEMA-UHFFFAOYSA-N
XLogP4.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione?
The IUPAC name of 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione (CID 54079181) is 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione.
What is the SMILES notation for 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione?
The canonical SMILES for 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione is CCc1c(N(C)C)cc(C=CC(=S)c2ccccc2)cc1N(C)C.
What is the InChIKey of 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione?
The InChIKey is MLWCNOGHNOBEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S/c1-6-18-19(22(2)3)14-16(15-20(18)23(4)5)12-13-21(24)17-10-8-7-9-11-17/h7-15H,6H2,1-5H3.
What are the key properties of 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione?
3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione has a molecular weight of 338.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(dimethylamino)-4-ethylphenyl]-1-phenylprop-2-ene-1-thione is sourced from PubChem (CID 54079181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).