tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate

C15H22N2O2S — CID 91230280

IUPACtert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S)c2ccccc2C1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)16-12-8-9-17(20)13-7-5-4-6-11(13)10-12/h4-7,12,20H,8-10H2,1-3H3,(H,16,18)
InChIKeyAOVYAWJPAIHIAA-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate

tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate (PubChem CID 91230280) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
PubChem CID91230280
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S)c2ccccc2C1
InChIInChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)16-12-8-9-17(20)13-7-5-4-6-11(13)10-12/h4-7,12,20H,8-10H2,1-3H3,(H,16,18)
InChIKeyAOVYAWJPAIHIAA-UHFFFAOYSA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Tert-butyl 4-aminophenethylcarbamate
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tert-butyl N-(2-methylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate (CID 91230280) is tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCN(S)c2ccccc2C1.
What is the InChIKey of tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate?
The InChIKey is AOVYAWJPAIHIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,3)19-14(18)16-12-8-9-17(20)13-7-5-4-6-11(13)10-12/h4-7,12,20H,8-10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate?
tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate has a molecular weight of 294.42 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate is sourced from PubChem (CID 91230280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).