4-ethyl-3-piperazin-1-ylthiazepine

C11H17N3S — CID 69491789

IUPAC4-ethyl-3-piperazin-1-ylthiazepine
SMILESCCC1=CC=CSN=C1N1CCNCC1
InChIInChI=1S/C11H17N3S/c1-2-10-4-3-9-15-13-11(10)14-7-5-12-6-8-14/h3-4,9,12H,2,5-8H2,1H3
InChIKeySCULGSUYQBWZMT-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.80
Rot. Bonds1

About 4-ethyl-3-piperazin-1-ylthiazepine

4-ethyl-3-piperazin-1-ylthiazepine (PubChem CID 69491789) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-ethyl-3-piperazin-1-ylthiazepine.

Molecular Properties

Compound Name4-ethyl-3-piperazin-1-ylthiazepine
PubChem CID69491789
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-ethyl-3-piperazin-1-ylthiazepine
SMILESCCC1=CC=CSN=C1N1CCNCC1
InChIInChI=1S/C11H17N3S/c1-2-10-4-3-9-15-13-11(10)14-7-5-12-6-8-14/h3-4,9,12H,2,5-8H2,1H3
InChIKeySCULGSUYQBWZMT-UHFFFAOYSA-N
XLogP1.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-piperazin-1-ylthiazepine?
The IUPAC name of 4-ethyl-3-piperazin-1-ylthiazepine (CID 69491789) is 4-ethyl-3-piperazin-1-ylthiazepine.
What is the SMILES notation for 4-ethyl-3-piperazin-1-ylthiazepine?
The canonical SMILES for 4-ethyl-3-piperazin-1-ylthiazepine is CCC1=CC=CSN=C1N1CCNCC1.
What is the InChIKey of 4-ethyl-3-piperazin-1-ylthiazepine?
The InChIKey is SCULGSUYQBWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-2-10-4-3-9-15-13-11(10)14-7-5-12-6-8-14/h3-4,9,12H,2,5-8H2,1H3.
What are the key properties of 4-ethyl-3-piperazin-1-ylthiazepine?
4-ethyl-3-piperazin-1-ylthiazepine has a molecular weight of 223.34 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-piperazin-1-ylthiazepine is sourced from PubChem (CID 69491789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).