N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide

C17H26N4S2 — CID 89107636

IUPACN'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide
SMILESCNCCN1CCSC2=CC(C)C(/N=C(\N)C3CC=CS3)C=C21
InChIInChI=1S/C17H26N4S2/c1-12-10-16-14(21(6-5-19-2)7-9-23-16)11-13(12)20-17(18)15-4-3-8-22-15/h3,8,10-13,15,19H,4-7,9H2,1-2H3,(H2,18,20)
InChIKeyMUEIODFDRODEJW-UHFFFAOYSA-N
MW350.56 g/mol
LogP2.42
Rot. Bonds5

About N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide

N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide (PubChem CID 89107636) has the molecular formula C17H26N4S2 and a molecular weight of 350.56 g/mol. Its IUPAC name is N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide
PubChem CID89107636
Molecular FormulaC17H26N4S2
Molecular Weight350.56 g/mol
Exact Mass350.16
IUPAC NameN'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide
SMILESCNCCN1CCSC2=CC(C)C(/N=C(\N)C3CC=CS3)C=C21
InChIInChI=1S/C17H26N4S2/c1-12-10-16-14(21(6-5-19-2)7-9-23-16)11-13(12)20-17(18)15-4-3-8-22-15/h3,8,10-13,15,19H,4-7,9H2,1-2H3,(H2,18,20)
InChIKeyMUEIODFDRODEJW-UHFFFAOYSA-N
XLogP2.42
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide?
The IUPAC name of N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide (CID 89107636) is N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide.
What is the SMILES notation for N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide?
The canonical SMILES for N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide is CNCCN1CCSC2=CC(C)C(/N=C(\N)C3CC=CS3)C=C21.
What is the InChIKey of N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide?
The InChIKey is MUEIODFDRODEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S2/c1-12-10-16-14(21(6-5-19-2)7-9-23-16)11-13(12)20-17(18)15-4-3-8-22-15/h3,8,10-13,15,19H,4-7,9H2,1-2H3,(H2,18,20).
What are the key properties of N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide?
N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide has a molecular weight of 350.56 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-methyl-4-[2-(methylamino)ethyl]-2,3,6,7-tetrahydro-1,4-benzothiazin-6-yl]-2,3-dihydrothiophene-2-carboximidamide is sourced from PubChem (CID 89107636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).