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

C11H8BrN2NaOS2 — CID 23716340

IUPACsodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate
SMILESCSC(=S)/C(C#N)=C(\[O-])Nc1ccc(Br)cc1.[Na+]
InChIInChI=1S/C11H9BrN2OS2.Na/c1-17-11(16)9(6-13)10(15)14-8-4-2-7(12)3-5-8;/h2-5,14-15H,1H3;/q;+1/p-1/b10-9-;
InChIKeyZPUPIFSAYGBBOE-KVVVOXFISA-M
MW351.23 g/mol
LogP-0.35
Rot. Bonds3

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

sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 23716340) has the molecular formula C11H8BrN2NaOS2 and a molecular weight of 351.23 g/mol. Its IUPAC name is sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate
PubChem CID23716340
Molecular FormulaC11H8BrN2NaOS2
Molecular Weight351.23 g/mol
Exact Mass349.92
IUPAC Namesodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate
SMILESCSC(=S)/C(C#N)=C(\[O-])Nc1ccc(Br)cc1.[Na+]
InChIInChI=1S/C11H9BrN2OS2.Na/c1-17-11(16)9(6-13)10(15)14-8-4-2-7(12)3-5-8;/h2-5,14-15H,1H3;/q;+1/p-1/b10-9-;
InChIKeyZPUPIFSAYGBBOE-KVVVOXFISA-M
XLogP-0.35
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sodium (Z)-1-(4-bromoanilino)-2-cyano-3-phenacylsulfanyl-3-sulfanylideneprop-1-en-1-olate
CID 23716328
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
CID 12551801
(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
CID 42642962
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
potassium N-(4-bromophenyl)carbamodithioate
CID 177254084
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
CID 11510800
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate (CID 23716340) is sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate is CSC(=S)/C(C#N)=C(\[O-])Nc1ccc(Br)cc1.[Na+].
What is the InChIKey of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is ZPUPIFSAYGBBOE-KVVVOXFISA-M. The full InChI is InChI=1S/C11H9BrN2OS2.Na/c1-17-11(16)9(6-13)10(15)14-8-4-2-7(12)3-5-8;/h2-5,14-15H,1H3;/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate?
sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 351.23 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 23716340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).