5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile

C9H14N2S — CID 76764496

IUPAC5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCCC1=C(C#N)CSC(C)CN1
InChIInChI=1S/C9H14N2S/c1-3-9-8(4-10)6-12-7(2)5-11-9/h7,11H,3,5-6H2,1-2H3
InChIKeyYNCIVIHIYBHLLU-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.90
Rot. Bonds1

About 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile

5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (PubChem CID 76764496) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.

Molecular Properties

Compound Name5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
PubChem CID76764496
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCCC1=C(C#N)CSC(C)CN1
InChIInChI=1S/C9H14N2S/c1-3-9-8(4-10)6-12-7(2)5-11-9/h7,11H,3,5-6H2,1-2H3
InChIKeyYNCIVIHIYBHLLU-UHFFFAOYSA-N
XLogP1.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-Methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764457
2-Methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764479
5-Tert-butyl-7-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764484
5-Ethyl-3-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764504
5,7-Dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764520
2,5-Dimethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764524
3-Ethyl-5-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847133
5-Methyl-3-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847134
5-Tert-butyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847136
5-Ethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847137
3,5-Diethyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847138
5-Propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 101847141

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The IUPAC name of 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (CID 76764496) is 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.
What is the SMILES notation for 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The canonical SMILES for 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is CCC1=C(C#N)CSC(C)CN1.
What is the InChIKey of 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The InChIKey is YNCIVIHIYBHLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-9-8(4-10)6-12-7(2)5-11-9/h7,11H,3,5-6H2,1-2H3.
What are the key properties of 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile has a molecular weight of 182.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is sourced from PubChem (CID 76764496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).