N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene

C21H16Cl6N2O2S3 — CID 88649285

IUPACN-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
SMILESClc1cc(Cl)c(SOSc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.O=C(NCCCS)c1cccnc1
InChIInChI=1S/C12H4Cl6OS2.C9H12N2OS/c13-5-1-7(15)11(8(16)2-5)20-19-21-12-9(17)3-6(14)4-10(12)18;12-9(11-5-2-6-13)8-3-1-4-10-7-8/h1-4H;1,3-4,7,13H,2,5-6H2,(H,11,12)
InChIKeyKIRIYHOTSCTGRU-UHFFFAOYSA-N
MW637.29 g/mol
LogP9.47
Rot. Bonds8

About N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene

N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene (PubChem CID 88649285) has the molecular formula C21H16Cl6N2O2S3 and a molecular weight of 637.29 g/mol. Its IUPAC name is N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene.

Molecular Properties

Compound NameN-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
PubChem CID88649285
Molecular FormulaC21H16Cl6N2O2S3
Molecular Weight637.29 g/mol
Exact Mass633.85
IUPAC NameN-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
SMILESClc1cc(Cl)c(SOSc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.O=C(NCCCS)c1cccnc1
InChIInChI=1S/C12H4Cl6OS2.C9H12N2OS/c13-5-1-7(15)11(8(16)2-5)20-19-21-12-9(17)3-6(14)4-10(12)18;12-9(11-5-2-6-13)8-3-1-4-10-7-8/h1-4H;1,3-4,7,13H,2,5-6H2,(H,11,12)
InChIKeyKIRIYHOTSCTGRU-UHFFFAOYSA-N
XLogP9.47
TPSA51.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.29
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enethioamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
CID 88603892
S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
CID 123417051
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910
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CID 3975684
1,3-dichloro-2-(2,6-dichlorophenoxy)benzene;N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 70416673
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
N-(5-iodopentyl)pyridine-3-carboxamide
CID 107322434
N-octadecylpyridine-3-carboxamide
CID 3547337
4-(pyridine-3-carbonylamino)butanoate
CID 4586549
N-[2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109464429
N-[3-[(3-methylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2985562

Frequently Asked Questions

What is the IUPAC name of N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
The IUPAC name of N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene (CID 88649285) is N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene.
What is the SMILES notation for N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
The canonical SMILES for N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene is Clc1cc(Cl)c(SOSc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.O=C(NCCCS)c1cccnc1.
What is the InChIKey of N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
The InChIKey is KIRIYHOTSCTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6OS2.C9H12N2OS/c13-5-1-7(15)11(8(16)2-5)20-19-21-12-9(17)3-6(14)4-10(12)18;12-9(11-5-2-6-13)8-3-1-4-10-7-8/h1-4H;1,3-4,7,13H,2,5-6H2,(H,11,12).
What are the key properties of N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene?
N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene has a molecular weight of 637.29 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene is sourced from PubChem (CID 88649285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).