5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine

C11H17N3O2S — CID 117015676

IUPAC5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine
SMILESCCN1CCN(C)S(=O)(=O)c2cc(N)ccc21
InChIInChI=1S/C11H17N3O2S/c1-3-14-7-6-13(2)17(15,16)11-8-9(12)4-5-10(11)14/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyRYKHFXDEECKCFR-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.73
Rot. Bonds1

About 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine

5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine (PubChem CID 117015676) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine.

Molecular Properties

Compound Name5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine
PubChem CID117015676
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine
SMILESCCN1CCN(C)S(=O)(=O)c2cc(N)ccc21
InChIInChI=1S/C11H17N3O2S/c1-3-14-7-6-13(2)17(15,16)11-8-9(12)4-5-10(11)14/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyRYKHFXDEECKCFR-UHFFFAOYSA-N
XLogP0.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)aniline
CID 82513571
4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-amine
CID 16732462
6-amino-1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
CID 62387637
5-amino-3-ethyl-1-methylbenzimidazol-2-one
CID 162519843
6-amino-1,1-dioxo-2-pentyl-1,2-benzothiazol-3-one
CID 55091278
10-methyl-5,5-dioxophenothiazin-3-amine
CID 10244354
(5-amino-2-methylphenyl)-(4-ethyl-2,3-dihydroquinoxalin-1-yl)methanone;dihydrochloride
CID 120646664
1-[2-(4-aminophenoxy)ethyl]-4-ethylpiperazine-2,3-dione
CID 43365786
1,4-dimethyl-2,3-dihydroquinoxalin-6-amine
CID 96742097
6-amino-2-(3-ethylsulfonylpropyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 65093276
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
5'-amino-1'-ethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84618269

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine?
The IUPAC name of 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine (CID 117015676) is 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine.
What is the SMILES notation for 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine?
The canonical SMILES for 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine is CCN1CCN(C)S(=O)(=O)c2cc(N)ccc21.
What is the InChIKey of 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine?
The InChIKey is RYKHFXDEECKCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-14-7-6-13(2)17(15,16)11-8-9(12)4-5-10(11)14/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine?
5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine has a molecular weight of 255.34 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-amine is sourced from PubChem (CID 117015676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).