3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile

C10H18N2S — CID 79948651

IUPAC3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile
SMILESCCNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C10H18N2S/c1-4-12-10(7-11)8-13-6-5-9(10,2)3/h12H,4-6,8H2,1-3H3
InChIKeyQBSNXWGDUIBSFE-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.02
Rot. Bonds2

About 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile

3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile (PubChem CID 79948651) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile
PubChem CID79948651
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile
SMILESCCNC1(C#N)CSCCC1(C)C
InChIInChI=1S/C10H18N2S/c1-4-12-10(7-11)8-13-6-5-9(10,2)3/h12H,4-6,8H2,1-3H3
InChIKeyQBSNXWGDUIBSFE-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile?
The IUPAC name of 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile (CID 79948651) is 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile.
What is the SMILES notation for 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile?
The canonical SMILES for 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile is CCNC1(C#N)CSCCC1(C)C.
What is the InChIKey of 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile?
The InChIKey is QBSNXWGDUIBSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-4-12-10(7-11)8-13-6-5-9(10,2)3/h12H,4-6,8H2,1-3H3.
What are the key properties of 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile?
3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile has a molecular weight of 198.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4,4-dimethylthiane-3-carbonitrile is sourced from PubChem (CID 79948651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).