2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide

C19H16Cl2N2OS2 — CID 45126736

IUPAC2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
SMILESCc1ccc(SC(Sc2ccc(C)cc2)=C(C#N)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C19H16Cl2N2OS2/c1-12-3-7-14(8-4-12)25-19(16(11-22)23-18(24)17(20)21)26-15-9-5-13(2)6-10-15/h3-10,17H,1-2H3,(H,23,24)
InChIKeyZASBSELWLUKUAK-UHFFFAOYSA-N
MW423.39 g/mol
LogP5.80
Rot. Bonds6

About 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide

2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide (PubChem CID 45126736) has the molecular formula C19H16Cl2N2OS2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
PubChem CID45126736
Molecular FormulaC19H16Cl2N2OS2
Molecular Weight423.39 g/mol
Exact Mass422.01
IUPAC Name2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide
SMILESCc1ccc(SC(Sc2ccc(C)cc2)=C(C#N)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C19H16Cl2N2OS2/c1-12-3-7-14(8-4-12)25-19(16(11-22)23-18(24)17(20)21)26-15-9-5-13(2)6-10-15/h3-10,17H,1-2H3,(H,23,24)
InChIKeyZASBSELWLUKUAK-UHFFFAOYSA-N
XLogP5.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-cyano-2-(4-methylphenyl)sulfanyl-2-phenylsulfanylethenyl]thiophene-2-carboxamide
CID 17013105
N-[2,2-bis[(4-aminophenyl)sulfanyl]-1-cyanoethenyl]acetamide
CID 121238623
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]-4-tert-butylbenzamide
CID 73254159
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 2301646
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate
CID 101096450
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(4-methylphenyl)methyl]acetamide
CID 71443799
S-(4-methylphenyl) N-[2,2,2-trichloro-1-(4-methylphenyl)sulfanylethyl]carbamothioate
CID 44786771
2,2-dichloro-N-[2-[(2,2-dichloroacetyl)amino]-4-methylphenyl]acetamide
CID 4120076
2,2-dichloro-N-[(4-methylphenyl)methyl]acetamide
CID 3659173
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951509

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide (CID 45126736) is 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide is Cc1ccc(SC(Sc2ccc(C)cc2)=C(C#N)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide?
The InChIKey is ZASBSELWLUKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS2/c1-12-3-7-14(8-4-12)25-19(16(11-22)23-18(24)17(20)21)26-15-9-5-13(2)6-10-15/h3-10,17H,1-2H3,(H,23,24).
What are the key properties of 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide?
2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide has a molecular weight of 423.39 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[1-cyano-2,2-bis[(4-methylphenyl)sulfanyl]ethenyl]acetamide is sourced from PubChem (CID 45126736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).