(E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione

C14H19NS — CID 20788239

IUPAC(E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione
SMILESCC(C)c1ccc(C(=S)/C=C/N(C)C)cc1
InChIInChI=1S/C14H19NS/c1-11(2)12-5-7-13(8-6-12)14(16)9-10-15(3)4/h5-11H,1-4H3/b10-9+
InChIKeyYDELIKQMRYPUJC-MDZDMXLPSA-N
MW233.38 g/mol
LogP3.60
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione

(E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione (PubChem CID 20788239) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione
PubChem CID20788239
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name(E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione
SMILESCC(C)c1ccc(C(=S)/C=C/N(C)C)cc1
InChIInChI=1S/C14H19NS/c1-11(2)12-5-7-13(8-6-12)14(16)9-10-15(3)4/h5-11H,1-4H3/b10-9+
InChIKeyYDELIKQMRYPUJC-MDZDMXLPSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.60
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

(Z)-3-(dimethylamino)-1-(4-methylphenyl)prop-2-ene-1-thione
CID 134891502
(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
CID 54470257
3-(N-methylanilino)-1-phenylprop-2-ene-1-thione
CID 131878867
(E)-4-(4-propan-2-ylphenyl)pent-3-en-2-ol
CID 103971141
3-(4-propan-2-ylphenyl)butan-2-ol
CID 66438061
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
N-cyclopropyl-4-propan-2-ylbenzenecarbothioamide
CID 121340219
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
2-methyl-1-(4-propan-2-ylphenyl)but-2-en-1-one
CID 123351544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione (CID 20788239) is (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione is CC(C)c1ccc(C(=S)/C=C/N(C)C)cc1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione?
The InChIKey is YDELIKQMRYPUJC-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H19NS/c1-11(2)12-5-7-13(8-6-12)14(16)9-10-15(3)4/h5-11H,1-4H3/b10-9+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione?
(E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione has a molecular weight of 233.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-propan-2-ylphenyl)prop-2-ene-1-thione is sourced from PubChem (CID 20788239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).