(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate

C10H9N3S2 — CID 50880279

IUPAC(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate
SMILESCc1cc2nc(N)sc2c(C)c1SC#N
InChIInChI=1S/C10H9N3S2/c1-5-3-7-9(15-10(12)13-7)6(2)8(5)14-4-11/h3H,1-2H3,(H2,12,13)
InChIKeyZHSHFHXFENHAPZ-UHFFFAOYSA-N
MW235.34 g/mol
LogP3.07
Rot. Bonds1

About (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate

(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate (PubChem CID 50880279) has the molecular formula C10H9N3S2 and a molecular weight of 235.34 g/mol. Its IUPAC name is (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate.

Molecular Properties

Compound Name(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate
PubChem CID50880279
Molecular FormulaC10H9N3S2
Molecular Weight235.34 g/mol
Exact Mass235.02
IUPAC Name(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate
SMILESCc1cc2nc(N)sc2c(C)c1SC#N
InChIInChI=1S/C10H9N3S2/c1-5-3-7-9(15-10(12)13-7)6(2)8(5)14-4-11/h3H,1-2H3,(H2,12,13)
InChIKeyZHSHFHXFENHAPZ-UHFFFAOYSA-N
XLogP3.07
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate?
The IUPAC name of (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate (CID 50880279) is (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate.
What is the SMILES notation for (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate?
The canonical SMILES for (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate is Cc1cc2nc(N)sc2c(C)c1SC#N.
What is the InChIKey of (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate?
The InChIKey is ZHSHFHXFENHAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S2/c1-5-3-7-9(15-10(12)13-7)6(2)8(5)14-4-11/h3H,1-2H3,(H2,12,13).
What are the key properties of (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate?
(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate has a molecular weight of 235.34 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate is sourced from PubChem (CID 50880279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).