2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide

C14H8Cl2N2OS — CID 2979672

IUPAC2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)C(N)=S
InChIInChI=1S/C14H8Cl2N2OS/c15-9-1-3-11(12(16)6-9)13-4-2-10(19-13)5-8(7-17)14(18)20/h1-6H,(H2,18,20)
InChIKeyZEFJBLIPDRCXKO-UHFFFAOYSA-N
MW323.20 g/mol
LogP4.45
Rot. Bonds3

About 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide

2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide (PubChem CID 2979672) has the molecular formula C14H8Cl2N2OS and a molecular weight of 323.20 g/mol. Its IUPAC name is 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
PubChem CID2979672
Molecular FormulaC14H8Cl2N2OS
Molecular Weight323.20 g/mol
Exact Mass321.97
IUPAC Name2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)C(N)=S
InChIInChI=1S/C14H8Cl2N2OS/c15-9-1-3-11(12(16)6-9)13-4-2-10(19-13)5-8(7-17)14(18)20/h1-6H,(H2,18,20)
InChIKeyZEFJBLIPDRCXKO-UHFFFAOYSA-N
XLogP4.45
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 54.45
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

(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18864002
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
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide (CID 2979672) is 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide is N#CC(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)C(N)=S.
What is the InChIKey of 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide?
The InChIKey is ZEFJBLIPDRCXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2OS/c15-9-1-3-11(12(16)6-9)13-4-2-10(19-13)5-8(7-17)14(18)20/h1-6H,(H2,18,20).
What are the key properties of 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide?
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide has a molecular weight of 323.20 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide is sourced from PubChem (CID 2979672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).