methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate

C9H13N3OS — CID 21057909

IUPACmethyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate
SMILESCO/C=N/C1CCc2nc(N)sc2C1
InChIInChI=1S/C9H13N3OS/c1-13-5-11-6-2-3-7-8(4-6)14-9(10)12-7/h5-6H,2-4H2,1H3,(H2,10,12)/b11-5+
InChIKeySNGJWUQDCRNPEE-VZUCSPMQSA-N
MW211.29 g/mol
LogP1.26
Rot. Bonds2

About methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate

methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate (PubChem CID 21057909) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate.

Molecular Properties

Compound Namemethyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate
PubChem CID21057909
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Namemethyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate
SMILESCO/C=N/C1CCc2nc(N)sc2C1
InChIInChI=1S/C9H13N3OS/c1-13-5-11-6-2-3-7-8(4-6)14-9(10)12-7/h5-6H,2-4H2,1H3,(H2,10,12)/b11-5+
InChIKeySNGJWUQDCRNPEE-VZUCSPMQSA-N
XLogP1.26
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate?
The IUPAC name of methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate (CID 21057909) is methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate.
What is the SMILES notation for methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate?
The canonical SMILES for methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate is CO/C=N/C1CCc2nc(N)sc2C1.
What is the InChIKey of methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate?
The InChIKey is SNGJWUQDCRNPEE-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-13-5-11-6-2-3-7-8(4-6)14-9(10)12-7/h5-6H,2-4H2,1H3,(H2,10,12)/b11-5+.
What are the key properties of methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate?
methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate has a molecular weight of 211.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanimidate is sourced from PubChem (CID 21057909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).