2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide

C16H10Cl2N2OS — CID 3777917

IUPAC2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide
SMILESN#CC(=Cc1ccccc1Oc1ccc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C16H10Cl2N2OS/c17-12-5-6-15(13(18)8-12)21-14-4-2-1-3-10(14)7-11(9-19)16(20)22/h1-8H,(H2,20,22)
InChIKeyYNSQQDNUAOXDJQ-UHFFFAOYSA-N
MW349.24 g/mol
LogP4.98
Rot. Bonds4

About 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide

2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide (PubChem CID 3777917) has the molecular formula C16H10Cl2N2OS and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide
PubChem CID3777917
Molecular FormulaC16H10Cl2N2OS
Molecular Weight349.24 g/mol
Exact Mass347.99
IUPAC Name2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide
SMILESN#CC(=Cc1ccccc1Oc1ccc(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C16H10Cl2N2OS/c17-12-5-6-15(13(18)8-12)21-14-4-2-1-3-10(14)7-11(9-19)16(20)22/h1-8H,(H2,20,22)
InChIKeyYNSQQDNUAOXDJQ-UHFFFAOYSA-N
XLogP4.98
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide?
The IUPAC name of 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide (CID 3777917) is 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide is N#CC(=Cc1ccccc1Oc1ccc(Cl)cc1Cl)C(N)=S.
What is the InChIKey of 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide?
The InChIKey is YNSQQDNUAOXDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2OS/c17-12-5-6-15(13(18)8-12)21-14-4-2-1-3-10(14)7-11(9-19)16(20)22/h1-8H,(H2,20,22).
What are the key properties of 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide?
2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide has a molecular weight of 349.24 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(2,4-dichlorophenoxy)phenyl]prop-2-enethioamide is sourced from PubChem (CID 3777917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).