2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile

C13H13N3OS2 — CID 106381433

IUPAC2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile
SMILESCCSc1cccc(NCc2csc(=O)[nH]2)c1C#N
InChIInChI=1S/C13H13N3OS2/c1-2-18-12-5-3-4-11(10(12)6-14)15-7-9-8-19-13(17)16-9/h3-5,8,15H,2,7H2,1H3,(H,16,17)
InChIKeySTTYCOUOTOHYBX-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.03
Rot. Bonds5

About 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile

2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile (PubChem CID 106381433) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile
PubChem CID106381433
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile
SMILESCCSc1cccc(NCc2csc(=O)[nH]2)c1C#N
InChIInChI=1S/C13H13N3OS2/c1-2-18-12-5-3-4-11(10(12)6-14)15-7-9-8-19-13(17)16-9/h3-5,8,15H,2,7H2,1H3,(H,16,17)
InChIKeySTTYCOUOTOHYBX-UHFFFAOYSA-N
XLogP3.03
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile (CID 106381433) is 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile is CCSc1cccc(NCc2csc(=O)[nH]2)c1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile?
The InChIKey is STTYCOUOTOHYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-2-18-12-5-3-4-11(10(12)6-14)15-7-9-8-19-13(17)16-9/h3-5,8,15H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile?
2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile has a molecular weight of 291.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 106381433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).