(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide

C18H13BrN2O2S2 — CID 11510800

IUPAC(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Br)cc1)=C(/S)SCC(=O)c1ccccc1
InChIInChI=1S/C18H13BrN2O2S2/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/h1-9,24H,11H2,(H,21,23)/b18-15+
InChIKeyBFQONDJSXJIZAD-OBGWFSINSA-N
MW433.35 g/mol
LogP4.67
Rot. Bonds6

About (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide

(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide (PubChem CID 11510800) has the molecular formula C18H13BrN2O2S2 and a molecular weight of 433.35 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
PubChem CID11510800
Molecular FormulaC18H13BrN2O2S2
Molecular Weight433.35 g/mol
Exact Mass431.96
IUPAC Name(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Br)cc1)=C(/S)SCC(=O)c1ccccc1
InChIInChI=1S/C18H13BrN2O2S2/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/h1-9,24H,11H2,(H,21,23)/b18-15+
InChIKeyBFQONDJSXJIZAD-OBGWFSINSA-N
XLogP4.67
TPSA69.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065
N-(4-bromophenyl)-3-oxo-2-phenylprop-2-enamide
CID 176534523
[2-(4-bromophenyl)-2-oxoethyl] (Z)-3-amino-2-cyano-N-phenylbut-2-enimidothioate;hydrochloride
CID 136559418
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
1-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-3-phenylthiourea
CID 19712984
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 4624833
2-phenacylsulfanyl-N-phenylacetamide
CID 569693

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide (CID 11510800) is (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide is N#C/C(C(=O)Nc1ccc(Br)cc1)=C(/S)SCC(=O)c1ccccc1.
What is the InChIKey of (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide?
The InChIKey is BFQONDJSXJIZAD-OBGWFSINSA-N. The full InChI is InChI=1S/C18H13BrN2O2S2/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/h1-9,24H,11H2,(H,21,23)/b18-15+.
What are the key properties of (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide?
(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide has a molecular weight of 433.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide is sourced from PubChem (CID 11510800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).