2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide

C10H6Cl2N2S — CID 2737937

IUPAC2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C10H6Cl2N2S/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H2,14,15)
InChIKeyVZFULLMAHIALTN-UHFFFAOYSA-N
MW257.15 g/mol
LogP3.19
Rot. Bonds2

About 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide

2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide (PubChem CID 2737937) has the molecular formula C10H6Cl2N2S and a molecular weight of 257.15 g/mol. Its IUPAC name is 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
PubChem CID2737937
Molecular FormulaC10H6Cl2N2S
Molecular Weight257.15 g/mol
Exact Mass255.96
IUPAC Name2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C10H6Cl2N2S/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H2,14,15)
InChIKeyVZFULLMAHIALTN-UHFFFAOYSA-N
XLogP3.19
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide
CID 3777917
(Z)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enethioamide
CID 729911
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide
CID 2982472
(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
CID 778542
(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide
CID 779116
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 5383858
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
CID 6929763
3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide
CID 71991679
(Z)-2-amino-3-[(2,4-dichlorophenyl)methylideneamino]but-2-enedinitrile
CID 2737740

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide?
The IUPAC name of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide (CID 2737937) is 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide is N#CC(=Cc1ccc(Cl)cc1Cl)C(N)=S.
What is the InChIKey of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide?
The InChIKey is VZFULLMAHIALTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2S/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-4H,(H2,14,15).
What are the key properties of 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide?
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide has a molecular weight of 257.15 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide is sourced from PubChem (CID 2737937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).