N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine

C12H15N3S — CID 59437109

IUPACN'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylethanimidamide
SMILESCC(=NC1=NC2=CC=CC=C2SC1)N(C)C
InChIInChI=1S/C12H15N3S/c1-9(15(2)3)13-12-8-16-11-7-5-4-6-10(11)14-12/h4-7H,8H2,1-3H3
InChIKeySBPVCODJGTXCKL-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.70
Rot. Bonds2

About N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine

N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine (PubChem CID 59437109) has the molecular formula C12H15N3S and a molecular weight of 233.33 g/mol. Its IUPAC name is N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylethanimidamide.

Molecular Properties

Compound NameN'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine
PubChem CID59437109
Molecular FormulaC12H15N3S
Molecular Weight233.33 g/mol
Exact Mass233.10
IUPAC NameN'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylethanimidamide
SMILESCC(=NC1=NC2=CC=CC=C2SC1)N(C)C
InChIInChI=1S/C12H15N3S/c1-9(15(2)3)13-12-8-16-11-7-5-4-6-10(11)14-12/h4-7H,8H2,1-3H3
InChIKeySBPVCODJGTXCKL-UHFFFAOYSA-N
XLogP1.70
TPSA53.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity309

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine?
The IUPAC name of N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine (CID 59437109) is N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylethanimidamide.
What is the SMILES notation for N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine?
The canonical SMILES for N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine is CC(=NC1=NC2=CC=CC=C2SC1)N(C)C.
What is the InChIKey of N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine?
The InChIKey is SBPVCODJGTXCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(15(2)3)13-12-8-16-11-7-5-4-6-10(11)14-12/h4-7H,8H2,1-3H3.
What are the key properties of N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine?
N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine has a molecular weight of 233.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine is sourced from PubChem (CID 59437109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).