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

C11H12N2O2S — CID 130299102

IUPAC(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid
SMILESO=C(O)NC1CCc2ccccc2NC1=S
InChIInChI=1S/C11H12N2O2S/c14-11(15)13-9-6-5-7-3-1-2-4-8(7)12-10(9)16/h1-4,9,13H,5-6H2,(H,12,16)(H,14,15)
InChIKeySIRORORIAGCTOV-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.01
Rot. Bonds1

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

(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid (PubChem CID 130299102) 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-3-yl)carbamic acid.

Molecular Properties

Compound Name(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid
PubChem CID130299102
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid
SMILESO=C(O)NC1CCc2ccccc2NC1=S
InChIInChI=1S/C11H12N2O2S/c14-11(15)13-9-6-5-7-3-1-2-4-8(7)12-10(9)16/h1-4,9,13H,5-6H2,(H,12,16)(H,14,15)
InChIKeySIRORORIAGCTOV-UHFFFAOYSA-N
XLogP2.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-3-yl)carbamic acid?
The IUPAC name of (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid (CID 130299102) is (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid.
What is the SMILES notation for (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid?
The canonical SMILES for (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid is O=C(O)NC1CCc2ccccc2NC1=S.
What is the InChIKey of (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid?
The InChIKey is SIRORORIAGCTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-11(15)13-9-6-5-7-3-1-2-4-8(7)12-10(9)16/h1-4,9,13H,5-6H2,(H,12,16)(H,14,15).
What are the key properties of (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid?
(2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid has a molecular weight of 236.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamic acid is sourced from PubChem (CID 130299102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).