2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene

C22H16Cl6N2OS4 — CID 88603892

IUPAC2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
SMILESC=C(C(=S)NCCS)c1cccnc1.Clc1cc(Cl)c(SOSc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C12H4Cl6OS2.C10H12N2S2/c13-5-1-7(15)11(8(16)2-5)20-19-21-12-9(17)3-6(14)4-10(12)18;1-8(10(14)12-5-6-13)9-3-2-4-11-7-9/h1-4H;2-4,7,13H,1,5-6H2,(H,12,14)
InChIKeyXUMKEHIEWZWNKI-UHFFFAOYSA-N
MW665.37 g/mol
LogP10.28
Rot. Bonds8

About 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene

2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene (PubChem CID 88603892) has the molecular formula C22H16Cl6N2OS4 and a molecular weight of 665.37 g/mol. Its IUPAC name is 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene.

Molecular Properties

Compound Name2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
PubChem CID88603892
Molecular FormulaC22H16Cl6N2OS4
Molecular Weight665.37 g/mol
Exact Mass661.83
IUPAC Name2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
SMILESC=C(C(=S)NCCS)c1cccnc1.Clc1cc(Cl)c(SOSc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C12H4Cl6OS2.C10H12N2S2/c13-5-1-7(15)11(8(16)2-5)20-19-21-12-9(17)3-6(14)4-10(12)18;1-8(10(14)12-5-6-13)9-3-2-4-11-7-9/h1-4H;2-4,7,13H,1,5-6H2,(H,12,14)
InChIKeyXUMKEHIEWZWNKI-UHFFFAOYSA-N
XLogP10.28
TPSA34.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.37
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
CID 88649285
2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enamide
CID 88603721
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910
N'-(2,4,6-trichlorophenyl)pyridine-3-carbohydrazide
CID 47099649
N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
1,3-dichloro-2-(2,6-dichlorophenoxy)benzene;N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 70416673
3-[3-(2,4-dichlorophenyl)but-1-en-2-yl]pyridine
CID 19817057
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 88648286
N-(2-amino-4,6-dichlorophenyl)pyridine-3-carboxamide
CID 16776804

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
The IUPAC name of 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene (CID 88603892) is 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene.
What is the SMILES notation for 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
The canonical SMILES for 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene is C=C(C(=S)NCCS)c1cccnc1.Clc1cc(Cl)c(SOSc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
The InChIKey is XUMKEHIEWZWNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6OS2.C10H12N2S2/c13-5-1-7(15)11(8(16)2-5)20-19-21-12-9(17)3-6(14)4-10(12)18;1-8(10(14)12-5-6-13)9-3-2-4-11-7-9/h1-4H;2-4,7,13H,1,5-6H2,(H,12,14).
What are the key properties of 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene has a molecular weight of 665.37 g/mol, XLogP of 10.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene is sourced from PubChem (CID 88603892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).