4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate

C12H18N4O3S2 — CID 143284951

IUPAC4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate
SMILESCc1cc2c(cc1SN)SNC(CCCCO[N+](=O)[O-])N2
InChIInChI=1S/C12H18N4O3S2/c1-8-6-9-11(7-10(8)20-13)21-15-12(14-9)4-2-3-5-19-16(17)18/h6-7,12,14-15H,2-5,13H2,1H3
InChIKeyPWJSJTHHTAKOCL-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.69
Rot. Bonds7

About 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate

4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate (PubChem CID 143284951) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate.

Molecular Properties

Compound Name4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate
PubChem CID143284951
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate
SMILESCc1cc2c(cc1SN)SNC(CCCCO[N+](=O)[O-])N2
InChIInChI=1S/C12H18N4O3S2/c1-8-6-9-11(7-10(8)20-13)21-15-12(14-9)4-2-3-5-19-16(17)18/h6-7,12,14-15H,2-5,13H2,1H3
InChIKeyPWJSJTHHTAKOCL-UHFFFAOYSA-N
XLogP2.69
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate?
The IUPAC name of 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate (CID 143284951) is 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate.
What is the SMILES notation for 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate?
The canonical SMILES for 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate is Cc1cc2c(cc1SN)SNC(CCCCO[N+](=O)[O-])N2.
What is the InChIKey of 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate?
The InChIKey is PWJSJTHHTAKOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-8-6-9-11(7-10(8)20-13)21-15-12(14-9)4-2-3-5-19-16(17)18/h6-7,12,14-15H,2-5,13H2,1H3.
What are the key properties of 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate?
4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate has a molecular weight of 330.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-aminosulfanyl-6-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazin-3-yl)butyl nitrate is sourced from PubChem (CID 143284951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).