ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate

C25H31Cl2NS — CID 143451230

IUPACethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate
SMILESC=CC/N=C(\SCC=C)c1ccc(C(=C)c2cc(Cl)ccc2Cl)cc1.CC.CC
InChIInChI=1S/C21H19Cl2NS.2C2H6/c1-4-12-24-21(25-13-5-2)17-8-6-16(7-9-17)15(3)19-14-18(22)10-11-20(19)23;2*1-2/h4-11,14H,1-3,12-13H2;2*1-2H3/b24-21-;;
InChIKeyPDYBEHJFXHNNFN-FTPDKCCJSA-N
MW448.50 g/mol
LogP8.96
Rot. Bonds7

About ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate

ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate (PubChem CID 143451230) has the molecular formula C25H31Cl2NS and a molecular weight of 448.50 g/mol. Its IUPAC name is ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate
PubChem CID143451230
Molecular FormulaC25H31Cl2NS
Molecular Weight448.50 g/mol
Exact Mass447.16
IUPAC Nameethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate
SMILESC=CC/N=C(\SCC=C)c1ccc(C(=C)c2cc(Cl)ccc2Cl)cc1.CC.CC
InChIInChI=1S/C21H19Cl2NS.2C2H6/c1-4-12-24-21(25-13-5-2)17-8-6-16(7-9-17)15(3)19-14-18(22)10-11-20(19)23;2*1-2/h4-11,14H,1-3,12-13H2;2*1-2H3/b24-21-;;
InChIKeyPDYBEHJFXHNNFN-FTPDKCCJSA-N
XLogP8.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-buta-1,3-dien-2-yl-1,4-dichlorobenzene
CID 123840660
2,4-dichloro-1-prop-2-enylsulfanylbenzene
CID 130138929
4-chloro-1-methoxy-2-prop-1-en-2-ylbenzene;ethane
CID 143014444
1,4-dichloro-2-[(Z)-1,2-dichloroethenyl]benzene
CID 66551631
N-(4-chlorophenyl)-1-[[N-(4-chlorophenyl)-C-prop-2-enylsulfanylcarbonimidoyl]disulfanyl]-1-prop-2-enylsulfanylmethanimine
CID 122370972
prop-2-enyl N'-[(4-chlorobenzoyl)amino]carbamimidothioate
CID 11820948
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2-buta-1,3-dien-2-yl-4-chlorophenol
CID 11095231
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
(3-chloro-4-methoxyphenyl)-(5-chloro-2-methoxyphenyl)methanone
CID 43161713
1-(4-chlorophenyl)-2-prop-2-enylsulfanylethanone
CID 165439461
4-chloro-2-methyl-N-prop-2-enylbenzamide
CID 103775370

Frequently Asked Questions

What is the IUPAC name of ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate?
The IUPAC name of ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate (CID 143451230) is ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate.
What is the SMILES notation for ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate?
The canonical SMILES for ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate is C=CC/N=C(\SCC=C)c1ccc(C(=C)c2cc(Cl)ccc2Cl)cc1.CC.CC.
What is the InChIKey of ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate?
The InChIKey is PDYBEHJFXHNNFN-FTPDKCCJSA-N. The full InChI is InChI=1S/C21H19Cl2NS.2C2H6/c1-4-12-24-21(25-13-5-2)17-8-6-16(7-9-17)15(3)19-14-18(22)10-11-20(19)23;2*1-2/h4-11,14H,1-3,12-13H2;2*1-2H3/b24-21-;;.
What are the key properties of ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate?
ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate has a molecular weight of 448.50 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-2-enyl 4-[1-(2,5-dichlorophenyl)ethenyl]-N-prop-2-enylbenzenecarboximidothioate is sourced from PubChem (CID 143451230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).