2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine

C101H87Cl2N15O3S7 — CID 158765780

IUPAC2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine
SMILES[C-]#[N+]c1ccc(C)nc1SCc1ccc(C)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(C)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(Cl)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(OC)cc1.[C-]#[N+]c1ccc(C)nc1SCc1cccc([N+](=O)[O-])c1.[C-]#[N+]c1ccc(C)nc1SCc1ccccc1.[C-]#[N+]c1ccc(C)nc1SCc1ccccc1Cl
InChIInChI=1S/C15H14N2OS.2C15H14N2S.2C14H11ClN2S.C14H11N3O2S.C14H12N2S/c1-11-4-9-14(16-2)15(17-11)19-10-12-5-7-13(18-3)8-6-12;2*1-11-4-7-13(8-5-11)10-18-15-14(16-3)9-6-12(2)17-15;1-10-3-8-13(16-2)14(17-10)18-9-11-4-6-12(15)7-5-11;1-10-7-8-13(16-2)14(17-10)18-9-11-5-3-4-6-12(11)15;1-10-6-7-13(15-2)14(16-10)20-9-11-4-3-5-12(8-11)17(18)19;1-11-8-9-13(15-2)14(16-11)17-10-12-6-4-3-5-7-12/h4-9H,10H2,1,3H3;2*4-9H,10H2,1-2H3;2*3-8H,9H2,1H3;3-8H,9H2,1H3;3-9H,10H2,1H3
InChIKeyIPFWRIDKSKFDQB-UHFFFAOYSA-N
MW1854.28 g/mol
LogP31.47
Rot. Bonds23

About 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine

2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine (PubChem CID 158765780) has the molecular formula C101H87Cl2N15O3S7 and a molecular weight of 1854.28 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine
PubChem CID158765780
Molecular FormulaC101H87Cl2N15O3S7
Molecular Weight1854.28 g/mol
Exact Mass1851.45
IUPAC Name2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine
SMILES[C-]#[N+]c1ccc(C)nc1SCc1ccc(C)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(C)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(Cl)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(OC)cc1.[C-]#[N+]c1ccc(C)nc1SCc1cccc([N+](=O)[O-])c1.[C-]#[N+]c1ccc(C)nc1SCc1ccccc1.[C-]#[N+]c1ccc(C)nc1SCc1ccccc1Cl
InChIInChI=1S/C15H14N2OS.2C15H14N2S.2C14H11ClN2S.C14H11N3O2S.C14H12N2S/c1-11-4-9-14(16-2)15(17-11)19-10-12-5-7-13(18-3)8-6-12;2*1-11-4-7-13(8-5-11)10-18-15-14(16-3)9-6-12(2)17-15;1-10-3-8-13(16-2)14(17-10)18-9-11-4-6-12(15)7-5-11;1-10-7-8-13(16-2)14(17-10)18-9-11-5-3-4-6-12(11)15;1-10-6-7-13(15-2)14(16-10)20-9-11-4-3-5-12(8-11)17(18)19;1-11-8-9-13(15-2)14(16-11)17-10-12-6-4-3-5-7-12/h4-9H,10H2,1,3H3;2*4-9H,10H2,1-2H3;2*3-8H,9H2,1H3;3-8H,9H2,1H3;3-9H,10H2,1H3
InChIKeyIPFWRIDKSKFDQB-UHFFFAOYSA-N
XLogP31.47
TPSA173.12 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.28
LogP ≤ 531.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine with MolForge

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Related Compounds

1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine?
The IUPAC name of 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine (CID 158765780) is 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine.
What is the SMILES notation for 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine?
The canonical SMILES for 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine is [C-]#[N+]c1ccc(C)nc1SCc1ccc(C)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(C)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(Cl)cc1.[C-]#[N+]c1ccc(C)nc1SCc1ccc(OC)cc1.[C-]#[N+]c1ccc(C)nc1SCc1cccc([N+](=O)[O-])c1.[C-]#[N+]c1ccc(C)nc1SCc1ccccc1.[C-]#[N+]c1ccc(C)nc1SCc1ccccc1Cl.
What is the InChIKey of 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine?
The InChIKey is IPFWRIDKSKFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS.2C15H14N2S.2C14H11ClN2S.C14H11N3O2S.C14H12N2S/c1-11-4-9-14(16-2)15(17-11)19-10-12-5-7-13(18-3)8-6-12;2*1-11-4-7-13(8-5-11)10-18-15-14(16-3)9-6-12(2)17-15;1-10-3-8-13(16-2)14(17-10)18-9-11-4-6-12(15)7-5-11;1-10-7-8-13(16-2)14(17-10)18-9-11-5-3-4-6-12(11)15;1-10-6-7-13(15-2)14(16-10)20-9-11-4-3-5-12(8-11)17(18)19;1-11-8-9-13(15-2)14(16-11)17-10-12-6-4-3-5-7-12/h4-9H,10H2,1,3H3;2*4-9H,10H2,1-2H3;2*3-8H,9H2,1H3;3-8H,9H2,1H3;3-9H,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine?
2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine has a molecular weight of 1854.28 g/mol, XLogP of 31.47, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-isocyano-6-methylpyridine;2-[(2-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;2-[(4-chlorophenyl)methylsulfanyl]-3-isocyano-6-methylpyridine;3-isocyano-2-[(4-methoxyphenyl)methylsulfanyl]-6-methylpyridine;bis(3-isocyano-6-methyl-2-[(4-methylphenyl)methylsulfanyl]pyridine);3-isocyano-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]pyridine is sourced from PubChem (CID 158765780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).