3-(propan-2-ylamino)thiane-3-carbonitrile

C9H16N2S — CID 62872746

IUPAC3-(propan-2-ylamino)thiane-3-carbonitrile
SMILESCC(C)NC1(C#N)CCCSC1
InChIInChI=1S/C9H16N2S/c1-8(2)11-9(6-10)4-3-5-12-7-9/h8,11H,3-5,7H2,1-2H3
InChIKeySYRVFMFQZGPRGZ-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.77
Rot. Bonds2

About 3-(propan-2-ylamino)thiane-3-carbonitrile

3-(propan-2-ylamino)thiane-3-carbonitrile (PubChem CID 62872746) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-(propan-2-ylamino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(propan-2-ylamino)thiane-3-carbonitrile
PubChem CID62872746
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-(propan-2-ylamino)thiane-3-carbonitrile
SMILESCC(C)NC1(C#N)CCCSC1
InChIInChI=1S/C9H16N2S/c1-8(2)11-9(6-10)4-3-5-12-7-9/h8,11H,3-5,7H2,1-2H3
InChIKeySYRVFMFQZGPRGZ-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

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)thiane-3-carbonitrile?
The IUPAC name of 3-(propan-2-ylamino)thiane-3-carbonitrile (CID 62872746) is 3-(propan-2-ylamino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(propan-2-ylamino)thiane-3-carbonitrile?
The canonical SMILES for 3-(propan-2-ylamino)thiane-3-carbonitrile is CC(C)NC1(C#N)CCCSC1.
What is the InChIKey of 3-(propan-2-ylamino)thiane-3-carbonitrile?
The InChIKey is SYRVFMFQZGPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(2)11-9(6-10)4-3-5-12-7-9/h8,11H,3-5,7H2,1-2H3.
What are the key properties of 3-(propan-2-ylamino)thiane-3-carbonitrile?
3-(propan-2-ylamino)thiane-3-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 3-(propan-2-ylamino)thiane-3-carbonitrile is sourced from PubChem (CID 62872746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).