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

C11H11ClN2O2S — CID 158012969

IUPAC(7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
SMILESNC(=O)OC1CC(=S)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H11ClN2O2S/c12-7-1-2-9-6(3-7)4-8(16-11(13)15)5-10(17)14-9/h1-3,8H,4-5H2,(H2,13,15)(H,14,17)
InChIKeyFFCSPQHFLRDEDO-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.49
Rot. Bonds1

About (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate

(7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate (PubChem CID 158012969) has the molecular formula C11H11ClN2O2S and a molecular weight of 270.74 g/mol. Its IUPAC name is (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate.

Molecular Properties

Compound Name(7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
PubChem CID158012969
Molecular FormulaC11H11ClN2O2S
Molecular Weight270.74 g/mol
Exact Mass270.02
IUPAC Name(7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate
SMILESNC(=O)OC1CC(=S)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H11ClN2O2S/c12-7-1-2-9-6(3-7)4-8(16-11(13)15)5-10(17)14-9/h1-3,8H,4-5H2,(H2,13,15)(H,14,17)
InChIKeyFFCSPQHFLRDEDO-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.49
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 (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The IUPAC name of (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate (CID 158012969) is (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate.
What is the SMILES notation for (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The canonical SMILES for (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate is NC(=O)OC1CC(=S)Nc2ccc(Cl)cc2C1.
What is the InChIKey of (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
The InChIKey is FFCSPQHFLRDEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S/c12-7-1-2-9-6(3-7)4-8(16-11(13)15)5-10(17)14-9/h1-3,8H,4-5H2,(H2,13,15)(H,14,17).
What are the key properties of (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate?
(7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate has a molecular weight of 270.74 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-4-yl) carbamate is sourced from PubChem (CID 158012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).