3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile

C9H11N3OS2 — CID 139355688

IUPAC3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCSc1nc(N)c(C(=O)C(C)(C)C#N)s1
InChIInChI=1S/C9H11N3OS2/c1-9(2,4-10)6(13)5-7(11)12-8(14-3)15-5/h11H2,1-3H3
InChIKeyFEBSMXJDTBFGOY-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile

3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 139355688) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID139355688
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC Name3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCSc1nc(N)c(C(=O)C(C)(C)C#N)s1
InChIInChI=1S/C9H11N3OS2/c1-9(2,4-10)6(13)5-7(11)12-8(14-3)15-5/h11H2,1-3H3
InChIKeyFEBSMXJDTBFGOY-UHFFFAOYSA-N
XLogP2.18
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile (CID 139355688) is 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile is CSc1nc(N)c(C(=O)C(C)(C)C#N)s1.
What is the InChIKey of 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is FEBSMXJDTBFGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c1-9(2,4-10)6(13)5-7(11)12-8(14-3)15-5/h11H2,1-3H3.
What are the key properties of 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile?
3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 241.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 139355688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).