tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H18Cl2N2O2S — CID 90390947

IUPACtert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(N=C=S)cc2Cl)CC1
InChIInChI=1S/C17H18Cl2N2O2S/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)15-13(18)8-12(20-10-24)9-14(15)19/h4,8-9H,5-7H2,1-3H3
InChIKeyURSWWAOSOMXUIL-UHFFFAOYSA-N
MW385.32 g/mol
LogP5.75
Rot. Bonds2

About tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90390947) has the molecular formula C17H18Cl2N2O2S and a molecular weight of 385.32 g/mol. Its IUPAC name is tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90390947
Molecular FormulaC17H18Cl2N2O2S
Molecular Weight385.32 g/mol
Exact Mass384.05
IUPAC Nametert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(N=C=S)cc2Cl)CC1
InChIInChI=1S/C17H18Cl2N2O2S/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)15-13(18)8-12(20-10-24)9-14(15)19/h4,8-9H,5-7H2,1-3H3
InChIKeyURSWWAOSOMXUIL-UHFFFAOYSA-N
XLogP5.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.32
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-chloro-4-(2-sulfanylideneethylideneamino)-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118595022
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-[2-chloro-4-(dimethylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177301130
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(1-chloro-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91386295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90390947) is tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(N=C=S)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is URSWWAOSOMXUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2S/c1-17(2,3)23-16(22)21-6-4-11(5-7-21)15-13(18)8-12(20-10-24)9-14(15)19/h4,8-9H,5-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 385.32 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90390947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).