4-(propan-2-ylamino)thiane-4-carbonitrile

C9H16N2S — CID 61320248

IUPAC4-(propan-2-ylamino)thiane-4-carbonitrile
SMILESCC(C)NC1(C#N)CCSCC1
InChIInChI=1S/C9H16N2S/c1-8(2)11-9(7-10)3-5-12-6-4-9/h8,11H,3-6H2,1-2H3
InChIKeyDFBZZNPYWYINIS-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.77
Rot. Bonds2

About 4-(propan-2-ylamino)thiane-4-carbonitrile

4-(propan-2-ylamino)thiane-4-carbonitrile (PubChem CID 61320248) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-(propan-2-ylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(propan-2-ylamino)thiane-4-carbonitrile
PubChem CID61320248
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-(propan-2-ylamino)thiane-4-carbonitrile
SMILESCC(C)NC1(C#N)CCSCC1
InChIInChI=1S/C9H16N2S/c1-8(2)11-9(7-10)3-5-12-6-4-9/h8,11H,3-6H2,1-2H3
InChIKeyDFBZZNPYWYINIS-UHFFFAOYSA-N
XLogP1.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(propan-2-ylamino)thiane-4-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(propan-2-ylamino)thiane-4-carbonitrile (CID 61320248) is 4-(propan-2-ylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(propan-2-ylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(propan-2-ylamino)thiane-4-carbonitrile is CC(C)NC1(C#N)CCSCC1.
What is the InChIKey of 4-(propan-2-ylamino)thiane-4-carbonitrile?
The InChIKey is DFBZZNPYWYINIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(2)11-9(7-10)3-5-12-6-4-9/h8,11H,3-6H2,1-2H3.
What are the key properties of 4-(propan-2-ylamino)thiane-4-carbonitrile?
4-(propan-2-ylamino)thiane-4-carbonitrile has a molecular weight of 184.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)thiane-4-carbonitrile is sourced from PubChem (CID 61320248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).