2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine

C20H19ClN2S — CID 164525842

IUPAC2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine
SMILESCCCCc1ccc(C#Cc2ncc(N=C=S)cc2Cl)c(CC)c1
InChIInChI=1S/C20H19ClN2S/c1-3-5-6-15-7-8-17(16(4-2)11-15)9-10-20-19(21)12-18(13-22-20)23-14-24/h7-8,11-13H,3-6H2,1-2H3
InChIKeyICXRSQMGKBVLNC-UHFFFAOYSA-N
MW354.91 g/mol
LogP5.77
Rot. Bonds5

About 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine

2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine (PubChem CID 164525842) has the molecular formula C20H19ClN2S and a molecular weight of 354.91 g/mol. Its IUPAC name is 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine.

Molecular Properties

Compound Name2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine
PubChem CID164525842
Molecular FormulaC20H19ClN2S
Molecular Weight354.91 g/mol
Exact Mass354.10
IUPAC Name2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine
SMILESCCCCc1ccc(C#Cc2ncc(N=C=S)cc2Cl)c(CC)c1
InChIInChI=1S/C20H19ClN2S/c1-3-5-6-15-7-8-17(16(4-2)11-15)9-10-20-19(21)12-18(13-22-20)23-14-24/h7-8,11-13H,3-6H2,1-2H3
InChIKeyICXRSQMGKBVLNC-UHFFFAOYSA-N
XLogP5.77
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.91
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-fluoro-5-isothiocyanatopyridine
CID 171432912
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
CID 164525972
1,4-bis[2-(4-butyl-2-ethylphenyl)ethynyl]naphthalene
CID 123820395
2-(4-butylphenyl)-5-isothiocyanatopyrimidine
CID 164525967
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
CID 14618950
2,4-dibutyl-1-chlorobenzene
CID 18417644
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1-chloro-4-(3-chloropropyl)-2-ethylbenzene
CID 170836970
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
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine?
The IUPAC name of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine (CID 164525842) is 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine.
What is the SMILES notation for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine?
The canonical SMILES for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine is CCCCc1ccc(C#Cc2ncc(N=C=S)cc2Cl)c(CC)c1.
What is the InChIKey of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine?
The InChIKey is ICXRSQMGKBVLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2S/c1-3-5-6-15-7-8-17(16(4-2)11-15)9-10-20-19(21)12-18(13-22-20)23-14-24/h7-8,11-13H,3-6H2,1-2H3.
What are the key properties of 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine?
2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine has a molecular weight of 354.91 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butyl-2-ethylphenyl)ethynyl]-3-chloro-5-isothiocyanatopyridine is sourced from PubChem (CID 164525842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).