3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

C24H19ClN2OS2 — CID 4624833

IUPAC3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(C(=O)Nc1ccc(Cl)cc1)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C24H19ClN2OS2/c25-20-11-13-21(14-12-20)27-23(28)22(15-26)24(29-16-18-7-3-1-4-8-18)30-17-19-9-5-2-6-10-19/h1-14H,16-17H2,(H,27,28)
InChIKeyXBVRMMLHOFCQLI-UHFFFAOYSA-N
MW451.02 g/mol
LogP6.88
Rot. Bonds8

About 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 4624833) has the molecular formula C24H19ClN2OS2 and a molecular weight of 451.02 g/mol. Its IUPAC name is 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID4624833
Molecular FormulaC24H19ClN2OS2
Molecular Weight451.02 g/mol
Exact Mass450.06
IUPAC Name3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(C(=O)Nc1ccc(Cl)cc1)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C24H19ClN2OS2/c25-20-11-13-21(14-12-20)27-23(28)22(15-26)24(29-16-18-7-3-1-4-8-18)30-17-19-9-5-2-6-10-19/h1-14H,16-17H2,(H,27,28)
InChIKeyXBVRMMLHOFCQLI-UHFFFAOYSA-N
XLogP6.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.02
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 45105749
3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
CID 4113232
N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
CID 11197815
N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
CID 4661901
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
CID 45105763
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
N'-benzyl-N-(4-chlorophenyl)-N'-phenyloxamide
CID 108516639
S-benzyl N-phenylcarbamothioate
CID 11459176
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 4624833) is 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#CC(C(=O)Nc1ccc(Cl)cc1)=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is XBVRMMLHOFCQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2OS2/c25-20-11-13-21(14-12-20)27-23(28)22(15-26)24(29-16-18-7-3-1-4-8-18)30-17-19-9-5-2-6-10-19/h1-14H,16-17H2,(H,27,28).
What are the key properties of 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 451.02 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4624833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).