N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine

C14H15N3O2S2 — CID 115685336

IUPACN-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC2CSCCS2)c2ccncc12
InChIInChI=1S/C14H15N3O2S2/c18-17(19)14-2-1-13(11-3-4-15-8-12(11)14)16-7-10-9-20-5-6-21-10/h1-4,8,10,16H,5-7,9H2
InChIKeyFPXQXYXBSOWHNM-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.40
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine

N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine (PubChem CID 115685336) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
PubChem CID115685336
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameN-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCC2CSCCS2)c2ccncc12
InChIInChI=1S/C14H15N3O2S2/c18-17(19)14-2-1-13(11-3-4-15-8-12(11)14)16-7-10-9-20-5-6-21-10/h1-4,8,10,16H,5-7,9H2
InChIKeyFPXQXYXBSOWHNM-UHFFFAOYSA-N
XLogP3.40
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115685340
N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
CID 115685346
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-(morpholin-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115324182
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-8-nitroisoquinolin-5-amine
CID 51210488
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine (CID 115685336) is N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCC2CSCCS2)c2ccncc12.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine?
The InChIKey is FPXQXYXBSOWHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c18-17(19)14-2-1-13(11-3-4-15-8-12(11)14)16-7-10-9-20-5-6-21-10/h1-4,8,10,16H,5-7,9H2.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine?
N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine has a molecular weight of 321.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 115685336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).