3,4-diethylthiazepine

C9H13NS — CID 150872956

IUPAC3,4-diethylthiazepine
SMILESCCC1=CC=CSN=C1CC
InChIInChI=1S/C9H13NS/c1-3-8-6-5-7-11-10-9(8)4-2/h5-7H,3-4H2,1-2H3
InChIKeyKUKQGMSBPZZKGC-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.35
Rot. Bonds2

About 3,4-diethylthiazepine

3,4-diethylthiazepine (PubChem CID 150872956) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3,4-diethylthiazepine.

Molecular Properties

Compound Name3,4-diethylthiazepine
PubChem CID150872956
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3,4-diethylthiazepine
SMILESCCC1=CC=CSN=C1CC
InChIInChI=1S/C9H13NS/c1-3-8-6-5-7-11-10-9(8)4-2/h5-7H,3-4H2,1-2H3
InChIKeyKUKQGMSBPZZKGC-UHFFFAOYSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.35
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
1-fluoro-10H-benzo[d][2,1]benzothiazepine-11-thione
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3-(2-Fluoropropan-2-yl)-6-methylthiazepine
CID 146415625
N-tert-butylsulfanyl-1-(2,5,7-trifluorocyclohepta-1,3,5-trien-1-yl)ethanimine
CID 173673633
10H-benzo[d][2,1]benzothiazepine-11-thione
CID 23361988
N-methylsulfanyl-6-propylidenecyclohexa-2,4-dien-1-imine
CID 91203748
N-(5,6-dimethylnona-5,7-dien-2-ylidene)ethanesulfinamide
CID 123322234
6-butylidene-N-methylsulfanylcyclohexa-2,4-dien-1-imine
CID 123642712
4-methyl-3H-2,1-benzothiazine
CID 129197539
3,4-Dipentylthiazepine
CID 135330059
3,4,5,5a-Tetrahydro-2,1-benzothiazepine
CID 138547668
ethane;(4Z)-3-methyl-5-methylidene-4-prop-2-enylidene-1,2-thiazole
CID 143162594

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylthiazepine?
The IUPAC name of 3,4-diethylthiazepine (CID 150872956) is 3,4-diethylthiazepine.
What is the SMILES notation for 3,4-diethylthiazepine?
The canonical SMILES for 3,4-diethylthiazepine is CCC1=CC=CSN=C1CC.
What is the InChIKey of 3,4-diethylthiazepine?
The InChIKey is KUKQGMSBPZZKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-8-6-5-7-11-10-9(8)4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 3,4-diethylthiazepine?
3,4-diethylthiazepine has a molecular weight of 167.28 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylthiazepine is sourced from PubChem (CID 150872956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).