tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate

C18H21N3O2S — CID 7346880

IUPACtert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(\CSc1ccccn1)c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)23-17(22)21-20-15(14-9-5-4-6-10-14)13-24-16-11-7-8-12-19-16/h4-12H,13H2,1-3H3,(H,21,22)/b20-15+
InChIKeySDCLDLVBMJHXIU-HMMYKYKNSA-N
MW343.45 g/mol
LogP4.10
Rot. Bonds5

About tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate

tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate (PubChem CID 7346880) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate
PubChem CID7346880
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Nametert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(\CSc1ccccn1)c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-18(2,3)23-17(22)21-20-15(14-9-5-4-6-10-14)13-24-16-11-7-8-12-19-16/h4-12H,13H2,1-3H3,(H,21,22)/b20-15+
InChIKeySDCLDLVBMJHXIU-HMMYKYKNSA-N
XLogP4.10
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate (CID 7346880) is tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate is CC(C)(C)OC(=O)N/N=C(\CSc1ccccn1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate?
The InChIKey is SDCLDLVBMJHXIU-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-18(2,3)23-17(22)21-20-15(14-9-5-4-6-10-14)13-24-16-11-7-8-12-19-16/h4-12H,13H2,1-3H3,(H,21,22)/b20-15+.
What are the key properties of tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate?
tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate has a molecular weight of 343.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate is sourced from PubChem (CID 7346880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).