5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine

C127H142N14S7 — CID 173402305

IUPAC5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine
SMILESCCCCCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCc1ccc(-c2ccc(N=C=S)cc2)nc1
InChIInChI=1S/C23H30N2S.C21H26N2S.C20H24N2S.C18H20N2S.C16H16N2S.C15H14N2S.C14H12N2S/c1-2-3-4-5-6-7-8-9-10-11-20-12-17-23(24-18-20)21-13-15-22(16-14-21)25-19-26;1-2-3-4-5-6-7-8-9-18-10-15-21(22-16-18)19-11-13-20(14-12-19)23-17-24;1-2-3-4-5-6-7-8-17-9-14-20(21-15-17)18-10-12-19(13-11-18)22-16-23;1-2-3-4-5-6-15-7-12-18(19-13-15)16-8-10-17(11-9-16)20-14-21;1-2-3-4-13-5-10-16(17-11-13)14-6-8-15(9-7-14)18-12-19;1-2-3-12-4-9-15(16-10-12)13-5-7-14(8-6-13)17-11-18;1-2-11-3-8-14(15-9-11)12-4-6-13(7-5-12)16-10-17/h12-18H,2-11H2,1H3;10-16H,2-9H2,1H3;9-15H,2-8H2,1H3;7-13H,2-6H2,1H3;5-11H,2-4H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3
InChIKeyNEBCXTXYTGGAOH-UHFFFAOYSA-N
MW2089.10 g/mol
LogP39.63
Rot. Bonds50

About 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine

5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine (PubChem CID 173402305) has the molecular formula C127H142N14S7 and a molecular weight of 2089.10 g/mol. Its IUPAC name is 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine.

Molecular Properties

Compound Name5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine
PubChem CID173402305
Molecular FormulaC127H142N14S7
Molecular Weight2089.10 g/mol
Exact Mass2086.96
IUPAC Name5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine
SMILESCCCCCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCc1ccc(-c2ccc(N=C=S)cc2)nc1
InChIInChI=1S/C23H30N2S.C21H26N2S.C20H24N2S.C18H20N2S.C16H16N2S.C15H14N2S.C14H12N2S/c1-2-3-4-5-6-7-8-9-10-11-20-12-17-23(24-18-20)21-13-15-22(16-14-21)25-19-26;1-2-3-4-5-6-7-8-9-18-10-15-21(22-16-18)19-11-13-20(14-12-19)23-17-24;1-2-3-4-5-6-7-8-17-9-14-20(21-15-17)18-10-12-19(13-11-18)22-16-23;1-2-3-4-5-6-15-7-12-18(19-13-15)16-8-10-17(11-9-16)20-14-21;1-2-3-4-13-5-10-16(17-11-13)14-6-8-15(9-7-14)18-12-19;1-2-3-12-4-9-15(16-10-12)13-5-7-14(8-6-13)17-11-18;1-2-11-3-8-14(15-9-11)12-4-6-13(7-5-12)16-10-17/h12-18H,2-11H2,1H3;10-16H,2-9H2,1H3;9-15H,2-8H2,1H3;7-13H,2-6H2,1H3;5-11H,2-4H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3
InChIKeyNEBCXTXYTGGAOH-UHFFFAOYSA-N
XLogP39.63
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds50
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002089.10
LogP ≤ 539.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine with MolForge

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Related Compounds

2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
CID 22157225
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
2-(4-isothiocyanatophenyl)-5-nonylpyrimidine
CID 19891556
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
CID 14618950
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
4-(5-nonyl-2-pyridinyl)phenol
CID 135627063
5-decyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139626597
5-decyl-2-[4-(5-heptyl-2-pyridinyl)phenyl]pyrimidine
CID 139621535

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine?
The IUPAC name of 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine (CID 173402305) is 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine.
What is the SMILES notation for 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine?
The canonical SMILES for 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine is CCCCCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCCc1ccc(-c2ccc(N=C=S)cc2)nc1.CCc1ccc(-c2ccc(N=C=S)cc2)nc1.
What is the InChIKey of 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine?
The InChIKey is NEBCXTXYTGGAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2S.C21H26N2S.C20H24N2S.C18H20N2S.C16H16N2S.C15H14N2S.C14H12N2S/c1-2-3-4-5-6-7-8-9-10-11-20-12-17-23(24-18-20)21-13-15-22(16-14-21)25-19-26;1-2-3-4-5-6-7-8-9-18-10-15-21(22-16-18)19-11-13-20(14-12-19)23-17-24;1-2-3-4-5-6-7-8-17-9-14-20(21-15-17)18-10-12-19(13-11-18)22-16-23;1-2-3-4-5-6-15-7-12-18(19-13-15)16-8-10-17(11-9-16)20-14-21;1-2-3-4-13-5-10-16(17-11-13)14-6-8-15(9-7-14)18-12-19;1-2-3-12-4-9-15(16-10-12)13-5-7-14(8-6-13)17-11-18;1-2-11-3-8-14(15-9-11)12-4-6-13(7-5-12)16-10-17/h12-18H,2-11H2,1H3;10-16H,2-9H2,1H3;9-15H,2-8H2,1H3;7-13H,2-6H2,1H3;5-11H,2-4H2,1H3;4-10H,2-3H2,1H3;3-9H,2H2,1H3.
What are the key properties of 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine?
5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine has a molecular weight of 2089.10 g/mol, XLogP of 39.63, 50 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(4-isothiocyanatophenyl)pyridine;5-ethyl-2-(4-isothiocyanatophenyl)pyridine;5-hexyl-2-(4-isothiocyanatophenyl)pyridine;2-(4-isothiocyanatophenyl)-5-nonylpyridine;2-(4-isothiocyanatophenyl)-5-octylpyridine;2-(4-isothiocyanatophenyl)-5-propylpyridine;2-(4-isothiocyanatophenyl)-5-undecylpyridine is sourced from PubChem (CID 173402305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).