(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione

C12H12F3NS — CID 10999779

IUPAC(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione
SMILESCN(C)/C=C/C(=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NS/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+
InChIKeyDPVHUHCLKBTQCT-VOTSOKGWSA-N
MW259.30 g/mol
LogP3.50
Rot. Bonds3

About (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione

(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione (PubChem CID 10999779) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione
PubChem CID10999779
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione
SMILESCN(C)/C=C/C(=S)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NS/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+
InChIKeyDPVHUHCLKBTQCT-VOTSOKGWSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.50
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'}

Analyze (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione with MolForge

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Related Compounds

N,N-dimethyl-3-(trifluoromethyl)benzenecarbothioamide
CID 147361423
(Z)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 67946359
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene
CID 166855001
(Z)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 20838992
(E)-N,N-dimethyl-3-phenyl-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 6437916
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
N,N-dimethyl-6,6-bis[3-(trifluoromethyl)phenyl]hex-5-en-1-amine
CID 135398356
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione?
The IUPAC name of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione (CID 10999779) is (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione?
The canonical SMILES for (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione is CN(C)/C=C/C(=S)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione?
The InChIKey is DPVHUHCLKBTQCT-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-16(2)7-6-11(17)9-4-3-5-10(8-9)12(13,14)15/h3-8H,1-2H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione?
(E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione has a molecular weight of 259.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]prop-2-ene-1-thione is sourced from PubChem (CID 10999779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).