[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate

C13H19N5O2S2 — CID 10193507

IUPAC[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate
SMILESCNc1ncnc(SC(=S)N2CCCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2S2/c1-14-11-10(18(19)20)12(16-9-15-11)22-13(21)17-7-5-3-2-4-6-8-17/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyQNQAAKBQQVEHGY-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.07
Rot. Bonds3

About [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate

[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate (PubChem CID 10193507) has the molecular formula C13H19N5O2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate.

Molecular Properties

Compound Name[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate
PubChem CID10193507
Molecular FormulaC13H19N5O2S2
Molecular Weight341.46 g/mol
Exact Mass341.10
IUPAC Name[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate
SMILESCNc1ncnc(SC(=S)N2CCCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O2S2/c1-14-11-10(18(19)20)12(16-9-15-11)22-13(21)17-7-5-3-2-4-6-8-17/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyQNQAAKBQQVEHGY-UHFFFAOYSA-N
XLogP3.07
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
N-methyl-5-nitro-6-pyrimidin-2-ylsulfanylpyrimidin-4-amine
CID 80887637
N-methyl-6-(3-methylcyclohexyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889990
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-5-nitropyrimidin-4-amine
CID 38741243
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 112726508
N-methyl-6-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 113221502

Frequently Asked Questions

What is the IUPAC name of [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate?
The IUPAC name of [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate (CID 10193507) is [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate.
What is the SMILES notation for [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate?
The canonical SMILES for [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate is CNc1ncnc(SC(=S)N2CCCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate?
The InChIKey is QNQAAKBQQVEHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S2/c1-14-11-10(18(19)20)12(16-9-15-11)22-13(21)17-7-5-3-2-4-6-8-17/h9H,2-8H2,1H3,(H,14,15,16).
What are the key properties of [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate?
[6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate has a molecular weight of 341.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(methylamino)-5-nitropyrimidin-4-yl] azocane-1-carbodithioate is sourced from PubChem (CID 10193507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).