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

C10H13N3O2S2 — CID 113253344

IUPACN-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCC2CSCCS2)nc1
InChIInChI=1S/C10H13N3O2S2/c14-13(15)8-1-2-10(11-5-8)12-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7H2,(H,11,12)
InChIKeyYDLXCCJNCVXXSW-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.25
Rot. Bonds4

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

N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine (PubChem CID 113253344) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
PubChem CID113253344
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCC2CSCCS2)nc1
InChIInChI=1S/C10H13N3O2S2/c14-13(15)8-1-2-10(11-5-8)12-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7H2,(H,11,12)
InChIKeyYDLXCCJNCVXXSW-UHFFFAOYSA-N
XLogP2.25
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.25
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

5-bromo-N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115689549
N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419178
N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115685335
2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 115697143
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
CID 80586665
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
N-(1,4-dithian-2-ylmethyl)-8-nitroisoquinolin-5-amine
CID 115685336
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
N-(1,4-dithian-2-ylmethyl)-5-nitroquinolin-6-amine
CID 115685346
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-nitropyridin-2-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine (CID 113253344) is N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCC2CSCCS2)nc1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine?
The InChIKey is YDLXCCJNCVXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c14-13(15)8-1-2-10(11-5-8)12-6-9-7-16-3-4-17-9/h1-2,5,9H,3-4,6-7H2,(H,11,12).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine?
N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine has a molecular weight of 271.37 g/mol, XLogP of 2.25, 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-nitropyridin-2-amine is sourced from PubChem (CID 113253344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).