(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate

C11H12N2O2S — CID 175049022

IUPAC(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
SMILESNC(=O)OC1CC(=S)Nc2ccccc2C1
InChIInChI=1S/C11H12N2O2S/c12-11(14)15-8-5-7-3-1-2-4-9(7)13-10(16)6-8/h1-4,8H,5-6H2,(H2,12,14)(H,13,16)
InChIKeyZFTLPQBJTKFONP-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.84
Rot. Bonds1

About (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate

(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate (PubChem CID 175049022) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate.

Molecular Properties

Compound Name(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
PubChem CID175049022
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
SMILESNC(=O)OC1CC(=S)Nc2ccccc2C1
InChIInChI=1S/C11H12N2O2S/c12-11(14)15-8-5-7-3-1-2-4-9(7)13-10(16)6-8/h1-4,8H,5-6H2,(H2,12,14)(H,13,16)
InChIKeyZFTLPQBJTKFONP-UHFFFAOYSA-N
XLogP1.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
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 (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The IUPAC name of (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate (CID 175049022) is (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate.
What is the SMILES notation for (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The canonical SMILES for (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate is NC(=O)OC1CC(=S)Nc2ccccc2C1.
What is the InChIKey of (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The InChIKey is ZFTLPQBJTKFONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-11(14)15-8-5-7-3-1-2-4-9(7)13-10(16)6-8/h1-4,8H,5-6H2,(H2,12,14)(H,13,16).
What are the key properties of (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate has a molecular weight of 236.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate is sourced from PubChem (CID 175049022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).