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

C10H16N2S — CID 76764479

IUPAC2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1CNC(C(C)C)=C(C#N)CS1
InChIInChI=1S/C10H16N2S/c1-7(2)10-9(4-11)6-13-8(3)5-12-10/h7-8,12H,5-6H2,1-3H3
InChIKeyVFDYNVPNTZJHSS-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.14
Rot. Bonds1

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

2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (PubChem CID 76764479) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
PubChem CID76764479
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile
SMILESCC1CNC(C(C)C)=C(C#N)CS1
InChIInChI=1S/C10H16N2S/c1-7(2)10-9(4-11)6-13-8(3)5-12-10/h7-8,12H,5-6H2,1-3H3
InChIKeyVFDYNVPNTZJHSS-UHFFFAOYSA-N
XLogP2.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-5-propan-2-yl-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-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
5,6-di(propan-2-yl)-3,4-dihydro-2H-1,4-thiazine
CID 57632397
2,3-Ditert-butyl-4,5,6,7-tetrahydro-1,4-thiazepine
CID 171431847
2,3-Di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-thiazepine
CID 171431883
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 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The IUPAC name of 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile (CID 76764479) is 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile.
What is the SMILES notation for 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The canonical SMILES for 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is CC1CNC(C(C)C)=C(C#N)CS1.
What is the InChIKey of 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
The InChIKey is VFDYNVPNTZJHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-7(2)10-9(4-11)6-13-8(3)5-12-10/h7-8,12H,5-6H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile?
2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile has a molecular weight of 196.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-2,3,4,7-tetrahydro-1,4-thiazepine-6-carbonitrile is sourced from PubChem (CID 76764479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).