2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile

C11H9N3S2 — CID 104717521

IUPAC2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
SMILESCc1csc(Sc2cccc(C#N)c2N)n1
InChIInChI=1S/C11H9N3S2/c1-7-6-15-11(14-7)16-9-4-2-3-8(5-12)10(9)13/h2-4,6H,13H2,1H3
InChIKeyMWSBKJVREHJZGC-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.06
Rot. Bonds2

About 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile

2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile (PubChem CID 104717521) has the molecular formula C11H9N3S2 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
PubChem CID104717521
Molecular FormulaC11H9N3S2
Molecular Weight247.35 g/mol
Exact Mass247.02
IUPAC Name2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
SMILESCc1csc(Sc2cccc(C#N)c2N)n1
InChIInChI=1S/C11H9N3S2/c1-7-6-15-11(14-7)16-9-4-2-3-8(5-12)10(9)13/h2-4,6H,13H2,1H3
InChIKeyMWSBKJVREHJZGC-UHFFFAOYSA-N
XLogP3.06
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile (CID 104717521) is 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile is Cc1csc(Sc2cccc(C#N)c2N)n1.
What is the InChIKey of 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is MWSBKJVREHJZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S2/c1-7-6-15-11(14-7)16-9-4-2-3-8(5-12)10(9)13/h2-4,6H,13H2,1H3.
What are the key properties of 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile?
2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 247.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 104717521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).