tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate

C15H21N3O3S — CID 145099255

IUPACtert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate
SMILESCOc1ccc(SNN=C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C15H21N3O3S/c1-15(2,3)21-14(19)18-9-11(10-18)16-17-22-13-7-5-12(20-4)6-8-13/h5-8,17H,9-10H2,1-4H3
InChIKeyWGZXQWZOBZZVFH-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate

tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate (PubChem CID 145099255) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate
PubChem CID145099255
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nametert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate
SMILESCOc1ccc(SNN=C2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C15H21N3O3S/c1-15(2,3)21-14(19)18-9-11(10-18)16-17-22-13-7-5-12(20-4)6-8-13/h5-8,17H,9-10H2,1-4H3
InChIKeyWGZXQWZOBZZVFH-UHFFFAOYSA-N
XLogP2.90
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-methoxyphenyl)hydrazinylidene]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;4-methoxybenzenesulfonohydrazide
CID 157089348
tert-butyl 2-(4-methoxyphenyl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 156875796
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 3-carbamoyliminoazetidine-1-carboxylate
CID 162513112
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-(iodosulfanylhydrazinylidene)piperidine-1-carboxylate
CID 145358824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate (CID 145099255) is tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate is COc1ccc(SNN=C2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate?
The InChIKey is WGZXQWZOBZZVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-15(2,3)21-14(19)18-9-11(10-18)16-17-22-13-7-5-12(20-4)6-8-13/h5-8,17H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate?
tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxyphenyl)sulfanylhydrazinylidene]azetidine-1-carboxylate is sourced from PubChem (CID 145099255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).