3-propylthiazepine

C8H11NS — CID 150214404

IUPAC3-propylthiazepine
SMILESCCCC1=NSC=CC=C1
InChIInChI=1S/C8H11NS/c1-2-5-8-6-3-4-7-10-9-8/h3-4,6-7H,2,5H2,1H3
InChIKeyFSDZGRVCWAVORN-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.96
Rot. Bonds2

About 3-propylthiazepine

3-propylthiazepine (PubChem CID 150214404) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-propylthiazepine.

Molecular Properties

Compound Name3-propylthiazepine
PubChem CID150214404
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name3-propylthiazepine
SMILESCCCC1=NSC=CC=C1
InChIInChI=1S/C8H11NS/c1-2-5-8-6-3-4-7-10-9-8/h3-4,6-7H,2,5H2,1H3
InChIKeyFSDZGRVCWAVORN-UHFFFAOYSA-N
XLogP2.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzo[d][2,1]benzothiazepine
CID 22145432
Methylthiazepine
CID 129819106
3-(2-Fluoropropan-2-yl)-6-methylthiazepine
CID 146415625
4-methyl-3H-2,1-benzothiazine
CID 129197539
3,4-Dipentylthiazepine
CID 135330059
(Z)-6-methylidene-N-methylsulfanyl-4-propylcyclohexa-2,4-dien-1-imine
CID 143699595
3,6-Dihexylthiazepine
CID 149968322
3-Propan-2-ylthiazepine
CID 150480106
3-Dodecylthiazepine
CID 150628058
3,4-Diethylthiazepine
CID 150872956
3,4-Dimethylthiazepine
CID 151356754
2,1-Benzothiazepine
CID 152751532

Frequently Asked Questions

What is the IUPAC name of 3-propylthiazepine?
The IUPAC name of 3-propylthiazepine (CID 150214404) is 3-propylthiazepine.
What is the SMILES notation for 3-propylthiazepine?
The canonical SMILES for 3-propylthiazepine is CCCC1=NSC=CC=C1.
What is the InChIKey of 3-propylthiazepine?
The InChIKey is FSDZGRVCWAVORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-5-8-6-3-4-7-10-9-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 3-propylthiazepine?
3-propylthiazepine has a molecular weight of 153.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylthiazepine is sourced from PubChem (CID 150214404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).