(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate

C15H19ClN2O2S — CID 167529557

IUPAC(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate
SMILESCC(C)(C)N1C(=S)CC(OC(N)=O)Cc2cc(Cl)ccc21
InChIInChI=1S/C15H19ClN2O2S/c1-15(2,3)18-12-5-4-10(16)6-9(12)7-11(8-13(18)21)20-14(17)19/h4-6,11H,7-8H2,1-3H3,(H2,17,19)
InChIKeyGGCLPCLPJNYQDB-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.68
Rot. Bonds1

About (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate

(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate (PubChem CID 167529557) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate.

Molecular Properties

Compound Name(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate
PubChem CID167529557
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate
SMILESCC(C)(C)N1C(=S)CC(OC(N)=O)Cc2cc(Cl)ccc21
InChIInChI=1S/C15H19ClN2O2S/c1-15(2,3)18-12-5-4-10(16)6-9(12)7-11(8-13(18)21)20-14(17)19/h4-6,11H,7-8H2,1-3H3,(H2,17,19)
InChIKeyGGCLPCLPJNYQDB-UHFFFAOYSA-N
XLogP3.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate?
The IUPAC name of (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate (CID 167529557) is (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate.
What is the SMILES notation for (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate?
The canonical SMILES for (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate is CC(C)(C)N1C(=S)CC(OC(N)=O)Cc2cc(Cl)ccc21.
What is the InChIKey of (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate?
The InChIKey is GGCLPCLPJNYQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-15(2,3)18-12-5-4-10(16)6-9(12)7-11(8-13(18)21)20-14(17)19/h4-6,11H,7-8H2,1-3H3,(H2,17,19).
What are the key properties of (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate?
(1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate has a molecular weight of 326.85 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-7-chloro-2-sulfanylidene-4,5-dihydro-3H-1-benzazepin-4-yl) carbamate is sourced from PubChem (CID 167529557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).