(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione

C19H21NS2 — CID 134875903

IUPAC(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
SMILESCc1ccc(N/C(=C\C(=S)c2ccccc2)SC(C)C)cc1
InChIInChI=1S/C19H21NS2/c1-14(2)22-19(20-17-11-9-15(3)10-12-17)13-18(21)16-7-5-4-6-8-16/h4-14,20H,1-3H3/b19-13+
InChIKeyNJACKMKLCKZLPV-CPNJWEJPSA-N
MW327.52 g/mol
LogP5.81
Rot. Bonds6

About (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione

(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione (PubChem CID 134875903) has the molecular formula C19H21NS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
PubChem CID134875903
Molecular FormulaC19H21NS2
Molecular Weight327.52 g/mol
Exact Mass327.11
IUPAC Name(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
SMILESCc1ccc(N/C(=C\C(=S)c2ccccc2)SC(C)C)cc1
InChIInChI=1S/C19H21NS2/c1-14(2)22-19(20-17-11-9-15(3)10-12-17)13-18(21)16-7-5-4-6-8-16/h4-14,20H,1-3H3/b19-13+
InChIKeyNJACKMKLCKZLPV-CPNJWEJPSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
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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Related Compounds

4,4'-Dioctyldiphenylamine
CID 7569
N-Phenyl-p-toluidine
CID 12109
Thiobenzanilide
CID 668263
4,4'-Bis(dimethylamino)thiobenzophenone
CID 71045
Benzenamine, 4-methyl-N-(4-methylphenyl)-
CID 69293
Benzenecarbothioamide, N-(4-methylphenyl)-
CID 804617
4-Octyl-N-phenylaniline
CID 61335
Benzenamine, 4-heptyl-N-(4-heptylphenyl)-
CID 103048
1,6-Bis(4''-methylaminophenyl)-hexa-1,3,5-triene
CID 11608986
2-Benzylsulfanyl-N-p-tolyl-propionamide
CID 2888981
Thioperoxydicarbonic diamide (((H2N)C(S))2S2), dimethyldiphenyl-
CID 3034737
4-Heptyldiphenylamine
CID 103047

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
The IUPAC name of (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione (CID 134875903) is (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione.
What is the SMILES notation for (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
The canonical SMILES for (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione is Cc1ccc(N/C(=C\C(=S)c2ccccc2)SC(C)C)cc1.
What is the InChIKey of (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
The InChIKey is NJACKMKLCKZLPV-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H21NS2/c1-14(2)22-19(20-17-11-9-15(3)10-12-17)13-18(21)16-7-5-4-6-8-16/h4-14,20H,1-3H3/b19-13+.
What are the key properties of (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
(E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione has a molecular weight of 327.52 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylanilino)-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione is sourced from PubChem (CID 134875903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).