7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione

C11H12ClNOS — CID 138688341

IUPAC7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCOC1CC(=S)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H12ClNOS/c1-14-9-5-7-4-8(12)2-3-10(7)13-11(15)6-9/h2-4,9H,5-6H2,1H3,(H,13,15)
InChIKeyDJAFDCOYZMFSOL-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.04
Rot. Bonds1

About 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione

7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 138688341) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID138688341
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCOC1CC(=S)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H12ClNOS/c1-14-9-5-7-4-8(12)2-3-10(7)13-11(15)6-9/h2-4,9H,5-6H2,1H3,(H,13,15)
InChIKeyDJAFDCOYZMFSOL-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 138688341) is 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione is COC1CC(=S)Nc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is DJAFDCOYZMFSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c1-14-9-5-7-4-8(12)2-3-10(7)13-11(15)6-9/h2-4,9H,5-6H2,1H3,(H,13,15).
What are the key properties of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 241.74 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 138688341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).