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

C9H7N3S2 — CID 15473837

IUPAC(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate
SMILESCc1c(SC#N)ccc2nc(N)sc12
InChIInChI=1S/C9H7N3S2/c1-5-7(13-4-10)3-2-6-8(5)14-9(11)12-6/h2-3H,1H3,(H2,11,12)
InChIKeyICKXPSFYMDYEPJ-UHFFFAOYSA-N
MW221.31 g/mol
LogP2.76
Rot. Bonds1

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

(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate (PubChem CID 15473837) has the molecular formula C9H7N3S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate.

Molecular Properties

Compound Name(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate
PubChem CID15473837
Molecular FormulaC9H7N3S2
Molecular Weight221.31 g/mol
Exact Mass221.01
IUPAC Name(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate
SMILESCc1c(SC#N)ccc2nc(N)sc12
InChIInChI=1S/C9H7N3S2/c1-5-7(13-4-10)3-2-6-8(5)14-9(11)12-6/h2-3H,1H3,(H2,11,12)
InChIKeyICKXPSFYMDYEPJ-UHFFFAOYSA-N
XLogP2.76
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.76
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-7-methyl-1,3-benzothiazol-6-yl) thiocyanate?
The IUPAC name of (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate (CID 15473837) is (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate.
What is the SMILES notation for (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate?
The canonical SMILES for (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate is Cc1c(SC#N)ccc2nc(N)sc12.
What is the InChIKey of (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate?
The InChIKey is ICKXPSFYMDYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S2/c1-5-7(13-4-10)3-2-6-8(5)14-9(11)12-6/h2-3H,1H3,(H2,11,12).
What are the key properties of (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate?
(2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate has a molecular weight of 221.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-7-methyl-1,3-benzothiazol-6-yl) thiocyanate is sourced from PubChem (CID 15473837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).