3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile

C12H17N3S3 — CID 103506671

IUPAC3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(N2CCSC(C)(C)C2)sc(C#N)c1N
InChIInChI=1S/C12H17N3S3/c1-12(2)7-15(4-5-17-12)11-10(16-3)9(14)8(6-13)18-11/h4-5,7,14H2,1-3H3
InChIKeyXIAXGSXQFDQICB-UHFFFAOYSA-N
MW299.49 g/mol
LogP3.26
Rot. Bonds2

About 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile

3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile (PubChem CID 103506671) has the molecular formula C12H17N3S3 and a molecular weight of 299.49 g/mol. Its IUPAC name is 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
PubChem CID103506671
Molecular FormulaC12H17N3S3
Molecular Weight299.49 g/mol
Exact Mass299.06
IUPAC Name3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1c(N2CCSC(C)(C)C2)sc(C#N)c1N
InChIInChI=1S/C12H17N3S3/c1-12(2)7-15(4-5-17-12)11-10(16-3)9(14)8(6-13)18-11/h4-5,7,14H2,1-3H3
InChIKeyXIAXGSXQFDQICB-UHFFFAOYSA-N
XLogP3.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile (CID 103506671) is 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile is CSc1c(N2CCSC(C)(C)C2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is XIAXGSXQFDQICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S3/c1-12(2)7-15(4-5-17-12)11-10(16-3)9(14)8(6-13)18-11/h4-5,7,14H2,1-3H3.
What are the key properties of 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile?
3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 299.49 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,2-dimethylthiomorpholin-4-yl)-4-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 103506671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).