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

C18H19NS2 — CID 134875902

IUPAC(E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
SMILESCC(C)S/C(=C/C(=S)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H19NS2/c1-14(2)21-18(19-16-11-7-4-8-12-16)13-17(20)15-9-5-3-6-10-15/h3-14,19H,1-2H3/b18-13+
InChIKeyZLWDYRDIQLRDRC-QGOAFFKASA-N
MW313.49 g/mol
LogP5.50
Rot. Bonds6

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

(E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione (PubChem CID 134875902) has the molecular formula C18H19NS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione.

Molecular Properties

Compound Name(E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
PubChem CID134875902
Molecular FormulaC18H19NS2
Molecular Weight313.49 g/mol
Exact Mass313.10
IUPAC Name(E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione
SMILESCC(C)S/C(=C/C(=S)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H19NS2/c1-14(2)21-18(19-16-11-7-4-8-12-16)13-17(20)15-9-5-3-6-10-15/h3-14,19H,1-2H3/b18-13+
InChIKeyZLWDYRDIQLRDRC-QGOAFFKASA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.50
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

Thiobenzanilide
CID 668263
4-Quinolinethiol, 2-methyl-
CID 940263
Benzenecarbothioamide, N-(4-methylphenyl)-
CID 804617
3-Benzyl-quinoline-2-thiol
CID 1440303
4-Octyl-N-phenylaniline
CID 61335
{[(4-Fluorophenyl)amino][(3-methylbenzyl)sulfanyl]methylidene}propanedinitrile
CID 947809
2,2'-Diethyldiphenylamine
CID 116649
Ethyl N-phenylcarbamodithioate
CID 3032584
Thioperoxydicarbonic diamide (((H2N)C(S))2S2), dimethyldiphenyl-
CID 3034737
4-Heptyldiphenylamine
CID 103047
4-(dimethylamino)-N-(4-methylphenyl)benzenecarbothioamide
CID 797388
{[(3-Fluorobenzyl)sulfanyl][(4-fluorophenyl)amino]methylidene}propanedinitrile
CID 939795

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
The IUPAC name of (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione (CID 134875902) is (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione.
What is the SMILES notation for (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
The canonical SMILES for (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione is CC(C)S/C(=C/C(=S)c1ccccc1)Nc1ccccc1.
What is the InChIKey of (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
The InChIKey is ZLWDYRDIQLRDRC-QGOAFFKASA-N. The full InChI is InChI=1S/C18H19NS2/c1-14(2)21-18(19-16-11-7-4-8-12-16)13-17(20)15-9-5-3-6-10-15/h3-14,19H,1-2H3/b18-13+.
What are the key properties of (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione?
(E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione has a molecular weight of 313.49 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-1-phenyl-3-propan-2-ylsulfanylprop-2-ene-1-thione is sourced from PubChem (CID 134875902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).