(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide

C14H9BrN2OS — CID 772459

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(N)=S
InChIInChI=1S/C14H9BrN2OS/c15-11-3-1-9(2-4-11)13-6-5-12(18-13)7-10(8-16)14(17)19/h1-7H,(H2,17,19)/b10-7+
InChIKeyNFZLUWPUCFOCGY-JXMROGBWSA-N
MW333.21 g/mol
LogP3.90
Rot. Bonds3

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide

(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide (PubChem CID 772459) has the molecular formula C14H9BrN2OS and a molecular weight of 333.21 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
PubChem CID772459
Molecular FormulaC14H9BrN2OS
Molecular Weight333.21 g/mol
Exact Mass331.96
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(N)=S
InChIInChI=1S/C14H9BrN2OS/c15-11-3-1-9(2-4-11)13-6-5-12(18-13)7-10(8-16)14(17)19/h1-7H,(H2,17,19)/b10-7+
InChIKeyNFZLUWPUCFOCGY-JXMROGBWSA-N
XLogP3.90
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
CID 73380513
3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enethioamide
CID 2803974
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401
(E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enethioamide
CID 700338
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
CID 2984226
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 22300232
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide (CID 772459) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide is N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(N)=S.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide?
The InChIKey is NFZLUWPUCFOCGY-JXMROGBWSA-N. The full InChI is InChI=1S/C14H9BrN2OS/c15-11-3-1-9(2-4-11)13-6-5-12(18-13)7-10(8-16)14(17)19/h1-7H,(H2,17,19)/b10-7+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide has a molecular weight of 333.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 772459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).