3-dodecylthiazepine

C17H29NS — CID 150628058

IUPAC3-dodecylthiazepine
SMILESCCCCCCCCCCCCC1=NSC=CC=C1
InChIInChI=1S/C17H29NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-19-18-17/h12-13,15-16H,2-11,14H2,1H3
InChIKeyIXHNCUKTPKQLGF-UHFFFAOYSA-N
MW279.49 g/mol
LogP6.47
Rot. Bonds11

About 3-dodecylthiazepine

3-dodecylthiazepine (PubChem CID 150628058) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 3-dodecylthiazepine.

Molecular Properties

Compound Name3-dodecylthiazepine
PubChem CID150628058
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name3-dodecylthiazepine
SMILESCCCCCCCCCCCCC1=NSC=CC=C1
InChIInChI=1S/C17H29NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-19-18-17/h12-13,15-16H,2-11,14H2,1H3
InChIKeyIXHNCUKTPKQLGF-UHFFFAOYSA-N
XLogP6.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-dodecylthiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-dodecylthiazepine?
The IUPAC name of 3-dodecylthiazepine (CID 150628058) is 3-dodecylthiazepine.
What is the SMILES notation for 3-dodecylthiazepine?
The canonical SMILES for 3-dodecylthiazepine is CCCCCCCCCCCCC1=NSC=CC=C1.
What is the InChIKey of 3-dodecylthiazepine?
The InChIKey is IXHNCUKTPKQLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-19-18-17/h12-13,15-16H,2-11,14H2,1H3.
What are the key properties of 3-dodecylthiazepine?
3-dodecylthiazepine has a molecular weight of 279.49 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylthiazepine is sourced from PubChem (CID 150628058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).