sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate

C18H12BrN2NaO2S2 — CID 23716328

IUPACsodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate
SMILESN#C/C(C(=S)SCC(=O)c1ccccc1)=C(/[O-])Nc1ccc(Br)cc1.[Na+]
InChIInChI=1S/C18H13BrN2O2S2.Na/c19-13-6-8-14(9-7-13)21-17(23)15(10-20)18(24)25-11-16(22)12-4-2-1-3-5-12;/h1-9,21,23H,11H2;/q;+1/p-1/b17-15-;
InChIKeyYUIVQPWKIOIKRB-NYDCQJDFSA-M
MW455.33 g/mol
LogP0.90
Rot. Bonds6

About sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate

sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 23716328) has the molecular formula C18H12BrN2NaO2S2 and a molecular weight of 455.33 g/mol. Its IUPAC name is sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate
PubChem CID23716328
Molecular FormulaC18H12BrN2NaO2S2
Molecular Weight455.33 g/mol
Exact Mass453.94
IUPAC Namesodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate
SMILESN#C/C(C(=S)SCC(=O)c1ccccc1)=C(/[O-])Nc1ccc(Br)cc1.[Na+]
InChIInChI=1S/C18H13BrN2O2S2.Na/c19-13-6-8-14(9-7-13)21-17(23)15(10-20)18(24)25-11-16(22)12-4-2-1-3-5-12;/h1-9,21,23H,11H2;/q;+1/p-1/b17-15-;
InChIKeyYUIVQPWKIOIKRB-NYDCQJDFSA-M
XLogP0.90
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
CID 11510800
sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate
CID 23716340
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
CID 136559418
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
copper;bis(4-bromobenzoate);1,3-diphenylthiourea
CID 173358818
N-(4-bromophenyl)-2-(3-carbamothioylphenoxy)acetamide
CID 28512642
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate (CID 23716328) is sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate is N#C/C(C(=S)SCC(=O)c1ccccc1)=C(/[O-])Nc1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is YUIVQPWKIOIKRB-NYDCQJDFSA-M. The full InChI is InChI=1S/C18H13BrN2O2S2.Na/c19-13-6-8-14(9-7-13)21-17(23)15(10-20)18(24)25-11-16(22)12-4-2-1-3-5-12;/h1-9,21,23H,11H2;/q;+1/p-1/b17-15-;.
What are the key properties of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 455.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 23716328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).