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

C14H19NOS — CID 52915614

IUPAC7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCCCCOc1ccc2c(c1)CCCC(=S)N2
InChIInChI=1S/C14H19NOS/c1-2-3-9-16-12-7-8-13-11(10-12)5-4-6-14(17)15-13/h7-8,10H,2-6,9H2,1H3,(H,15,17)
InChIKeyNVXUYPZAHFOHNO-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.94
Rot. Bonds4

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

7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione (PubChem CID 52915614) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione.

Molecular Properties

Compound Name7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
PubChem CID52915614
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione
SMILESCCCCOc1ccc2c(c1)CCCC(=S)N2
InChIInChI=1S/C14H19NOS/c1-2-3-9-16-12-7-8-13-11(10-12)5-4-6-14(17)15-13/h7-8,10H,2-6,9H2,1H3,(H,15,17)
InChIKeyNVXUYPZAHFOHNO-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The IUPAC name of 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione (CID 52915614) is 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione.
What is the SMILES notation for 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The canonical SMILES for 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione is CCCCOc1ccc2c(c1)CCCC(=S)N2.
What is the InChIKey of 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
The InChIKey is NVXUYPZAHFOHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-2-3-9-16-12-7-8-13-11(10-12)5-4-6-14(17)15-13/h7-8,10H,2-6,9H2,1H3,(H,15,17).
What are the key properties of 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione?
7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione has a molecular weight of 249.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,3,4,5-tetrahydro-1-benzazepine-2-thione is sourced from PubChem (CID 52915614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).