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

C11H9BrN2OS2 — CID 11566113

IUPAC(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
SMILESCS/C(S)=C(\C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H9BrN2OS2/c1-17-11(16)9(6-13)10(15)14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H,14,15)/b11-9+
InChIKeyBETWFNNMRCHQFD-PKNBQFBNSA-N
MW329.24 g/mol
LogP3.42
Rot. Bonds3

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

(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide (PubChem CID 11566113) has the molecular formula C11H9BrN2OS2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
PubChem CID11566113
Molecular FormulaC11H9BrN2OS2
Molecular Weight329.24 g/mol
Exact Mass327.93
IUPAC Name(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
SMILESCS/C(S)=C(\C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C11H9BrN2OS2/c1-17-11(16)9(6-13)10(15)14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H,14,15)/b11-9+
InChIKeyBETWFNNMRCHQFD-PKNBQFBNSA-N
XLogP3.42
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065
(E)-N-(4-bromophenyl)-2-cyano-3-phenacylsulfanyl-3-sulfanylprop-2-enamide
CID 11510800
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
sodium (Z)-1-(4-bromoanilino)-2-cyano-3-methylsulfanyl-3-sulfanylideneprop-1-en-1-olate
CID 23716340
N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
CID 11197815
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
sodium (E)-2-cyano-3-(4-methoxyanilino)-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 11522314
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
2-bromo-N-(4-bromophenyl)but-2-enamide
CID 54554257
2-[(4-bromophenyl)carbamoyl]-3-iminoprop-2-enedithioic acid
CID 176531756

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide?
The IUPAC name of (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide (CID 11566113) is (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide?
The canonical SMILES for (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide is CS/C(S)=C(\C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide?
The InChIKey is BETWFNNMRCHQFD-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H9BrN2OS2/c1-17-11(16)9(6-13)10(15)14-8-4-2-7(12)3-5-8/h2-5,16H,1H3,(H,14,15)/b11-9+.
What are the key properties of (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide?
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide has a molecular weight of 329.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide is sourced from PubChem (CID 11566113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).