1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine

C8H11N3O2S — CID 162728106

IUPAC1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine
SMILESNc1ccc2c(c1)S(=O)(=O)NCCN2
InChIInChI=1S/C8H11N3O2S/c9-6-1-2-7-8(5-6)14(12,13)11-4-3-10-7/h1-2,5,10-11H,3-4,9H2
InChIKeyHLMKOPUBTOULQU-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.03
Rot. Bonds

About 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine

1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine (PubChem CID 162728106) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine.

Molecular Properties

Compound Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine
PubChem CID162728106
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine
SMILESNc1ccc2c(c1)S(=O)(=O)NCCN2
InChIInChI=1S/C8H11N3O2S/c9-6-1-2-7-8(5-6)14(12,13)11-4-3-10-7/h1-2,5,10-11H,3-4,9H2
InChIKeyHLMKOPUBTOULQU-UHFFFAOYSA-N
XLogP-0.03
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine?
The IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine (CID 162728106) is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine.
What is the SMILES notation for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine?
The canonical SMILES for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine is Nc1ccc2c(c1)S(=O)(=O)NCCN2.
What is the InChIKey of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine?
The InChIKey is HLMKOPUBTOULQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-6-1-2-7-8(5-6)14(12,13)11-4-3-10-7/h1-2,5,10-11H,3-4,9H2.
What are the key properties of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine?
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine has a molecular weight of 213.26 g/mol, XLogP of -0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepin-8-amine is sourced from PubChem (CID 162728106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).