tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C19H25N3O3S — CID 58074031

IUPACtert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1SC(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-17(23)22-11-9-13-7-8-15(20-4)16(14(13)10-12-22)26-18(24)21(5)6/h7-8H,9-12H2,1-3,5-6H3
InChIKeyYJDAMFZMRSUJES-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58074031) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58074031
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILES[C-]#[N+]c1ccc2c(c1SC(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-17(23)22-11-9-13-7-8-15(20-4)16(14(13)10-12-22)26-18(24)21(5)6/h7-8H,9-12H2,1-3,5-6H3
InChIKeyYJDAMFZMRSUJES-UHFFFAOYSA-N
XLogP4.35
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58073960
tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706905
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 86629659
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58074031) is tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is [C-]#[N+]c1ccc2c(c1SC(=O)N(C)C)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is YJDAMFZMRSUJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)25-17(23)22-11-9-13-7-8-15(20-4)16(14(13)10-12-22)26-18(24)21(5)6/h7-8H,9-12H2,1-3,5-6H3.
What are the key properties of tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58074031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).