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

C11H18N2S — CID 130014845

IUPAC3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCCC1CSCC(C#N)=C(C(C)C)N1
InChIInChI=1S/C11H18N2S/c1-4-10-7-14-6-9(5-12)11(13-10)8(2)3/h8,10,13H,4,6-7H2,1-3H3
InChIKeyWUFLNKWSNNLKLX-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.54
Rot. Bonds2

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

3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (PubChem CID 130014845) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
PubChem CID130014845
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCCC1CSCC(C#N)=C(C(C)C)N1
InChIInChI=1S/C11H18N2S/c1-4-10-7-14-6-9(5-12)11(13-10)8(2)3/h8,10,13H,4,6-7H2,1-3H3
InChIKeyWUFLNKWSNNLKLX-UHFFFAOYSA-N
XLogP2.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-2-methyl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
CID 76764496
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
2,3-Di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine
CID 171431883
4-N-ethyl-3,3,6,6-tetramethyl-2,7-dihydrothiepine-4,5-diamine;propan-2-amine
CID 178049975
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The IUPAC name of 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (CID 130014845) is 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.
What is the SMILES notation for 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The canonical SMILES for 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is CCC1CSCC(C#N)=C(C(C)C)N1.
What is the InChIKey of 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The InChIKey is WUFLNKWSNNLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-4-10-7-14-6-9(5-12)11(13-10)8(2)3/h8,10,13H,4,6-7H2,1-3H3.
What are the key properties of 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile has a molecular weight of 210.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is sourced from PubChem (CID 130014845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).