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

C10H10ClNS — CID 14978115

IUPAC7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESS=C1CCCc2cc(Cl)ccc2N1
InChIInChI=1S/C10H10ClNS/c11-8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3H2,(H,12,13)
InChIKeyJRLAZUZKEVQUMH-UHFFFAOYSA-N
MW211.72 g/mol
LogP3.42
Rot. Bonds

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

7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 14978115) has the molecular formula C10H10ClNS and a molecular weight of 211.72 g/mol. Its IUPAC name is 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID14978115
Molecular FormulaC10H10ClNS
Molecular Weight211.72 g/mol
Exact Mass211.02
IUPAC Name7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESS=C1CCCc2cc(Cl)ccc2N1
InChIInChI=1S/C10H10ClNS/c11-8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3H2,(H,12,13)
InChIKeyJRLAZUZKEVQUMH-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 14978115) is 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione is S=C1CCCc2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is JRLAZUZKEVQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS/c11-8-4-5-9-7(6-8)2-1-3-10(13)12-9/h4-6H,1-3H2,(H,12,13).
What are the key properties of 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 211.72 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 14978115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).