N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine

C14H15N3O2S2 — CID 115685346

IUPACN-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
SMILESO=[N+]([O-])c1c(NCC2CSCCS2)ccc2ncccc12
InChIInChI=1S/C14H15N3O2S2/c18-17(19)14-11-2-1-5-15-12(11)3-4-13(14)16-8-10-9-20-6-7-21-10/h1-5,10,16H,6-9H2
InChIKeyZPIDWJKGYCIYTC-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.40
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine

N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine (PubChem CID 115685346) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
PubChem CID115685346
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
SMILESO=[N+]([O-])c1c(NCC2CSCCS2)ccc2ncccc12
InChIInChI=1S/C14H15N3O2S2/c18-17(19)14-11-2-1-5-15-12(11)3-4-13(14)16-8-10-9-20-6-7-21-10/h1-5,10,16H,6-9H2
InChIKeyZPIDWJKGYCIYTC-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'}

Analyze N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
5-nitro-N-(pyrrolidin-2-ylmethyl)quinolin-6-amine
CID 62540611
5-nitro-N-(oxolan-3-ylmethyl)quinolin-6-amine
CID 47280331
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 115697143
N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115685336
5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035
6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
CID 86938939
N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115685340

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine (CID 115685346) is N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine is O=[N+]([O-])c1c(NCC2CSCCS2)ccc2ncccc12.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine?
The InChIKey is ZPIDWJKGYCIYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c18-17(19)14-11-2-1-5-15-12(11)3-4-13(14)16-8-10-9-20-6-7-21-10/h1-5,10,16H,6-9H2.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine?
N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-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)-5-nitroquinolin-6-amine is sourced from PubChem (CID 115685346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).