2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide

C15H11N3O3S — CID 2984226

IUPAC2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
SMILESCc1ccc(-c2ccc(C=C(C#N)C(N)=S)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c1-9-2-3-10(7-13(9)18(19)20)14-5-4-12(21-14)6-11(8-16)15(17)22/h2-7H,1H3,(H2,17,22)
InChIKeyWUHPJRXRJUXGBH-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.36
Rot. Bonds4

About 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide

2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide (PubChem CID 2984226) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
PubChem CID2984226
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide
SMILESCc1ccc(-c2ccc(C=C(C#N)C(N)=S)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c1-9-2-3-10(7-13(9)18(19)20)14-5-4-12(21-14)6-11(8-16)15(17)22/h2-7H,1H3,(H2,17,22)
InChIKeyWUHPJRXRJUXGBH-UHFFFAOYSA-N
XLogP3.36
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(E)-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126341936
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
2-cyano-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enethioamide
CID 3444453
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
2-cyano-3-[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
CID 958116
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 6001409
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]benzene-1,3-dicarboxylic acid
CID 73380513

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide (CID 2984226) is 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide is Cc1ccc(-c2ccc(C=C(C#N)C(N)=S)o2)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide?
The InChIKey is WUHPJRXRJUXGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-2-3-10(7-13(9)18(19)20)14-5-4-12(21-14)6-11(8-16)15(17)22/h2-7H,1H3,(H2,17,22).
What are the key properties of 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide?
2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide has a molecular weight of 313.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enethioamide is sourced from PubChem (CID 2984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).