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

C13H17NOS — CID 52915613

IUPAC7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCCCOc1ccc2c(c1)CCCC(=S)N2
InChIInChI=1S/C13H17NOS/c1-2-8-15-11-6-7-12-10(9-11)4-3-5-13(16)14-12/h6-7,9H,2-5,8H2,1H3,(H,14,16)
InChIKeySZTTUPLNRNNPMB-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.55
Rot. Bonds3

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

7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 52915613) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID52915613
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCCCOc1ccc2c(c1)CCCC(=S)N2
InChIInChI=1S/C13H17NOS/c1-2-8-15-11-6-7-12-10(9-11)4-3-5-13(16)14-12/h6-7,9H,2-5,8H2,1H3,(H,14,16)
InChIKeySZTTUPLNRNNPMB-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.55
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-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 52915613) is 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione is CCCOc1ccc2c(c1)CCCC(=S)N2.
What is the InChIKey of 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is SZTTUPLNRNNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-8-15-11-6-7-12-10(9-11)4-3-5-13(16)14-12/h6-7,9H,2-5,8H2,1H3,(H,14,16).
What are the key properties of 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 235.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 52915613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).