5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C8H10N8O2S2 — CID 80931340

IUPAC5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2ncnc(NN)c2[N+](=O)[O-])s1
InChIInChI=1S/C8H10N8O2S2/c1-15(2)7-13-14-8(20-7)19-6-4(16(17)18)5(12-9)10-3-11-6/h3H,9H2,1-2H3,(H,10,11,12)
InChIKeyGUGJSYGCGIBRNM-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.74
Rot. Bonds5

About 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80931340) has the molecular formula C8H10N8O2S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID80931340
Molecular FormulaC8H10N8O2S2
Molecular Weight314.36 g/mol
Exact Mass314.04
IUPAC Name5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2ncnc(NN)c2[N+](=O)[O-])s1
InChIInChI=1S/C8H10N8O2S2/c1-15(2)7-13-14-8(20-7)19-6-4(16(17)18)5(12-9)10-3-11-6/h3H,9H2,1-2H3,(H,10,11,12)
InChIKeyGUGJSYGCGIBRNM-UHFFFAOYSA-N
XLogP0.74
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882840
5-(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80930893
5-(6-hydrazinyl-5-propylpyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931194
N-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitropyrimidin-4-amine
CID 112726508
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 80929075
N,N-dimethyl-5-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882839
[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitropyrimidin-4-yl]hydrazine
CID 106928878
(5-nitro-6-pyridin-4-ylsulfanylpyrimidin-4-yl)hydrazine
CID 80926659
N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 80883841
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
3-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80930259
[6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyrimidin-4-yl]hydrazine
CID 107766184

Frequently Asked Questions

What is the IUPAC name of 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 80931340) is 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(Sc2ncnc(NN)c2[N+](=O)[O-])s1.
What is the InChIKey of 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is GUGJSYGCGIBRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N8O2S2/c1-15(2)7-13-14-8(20-7)19-6-4(16(17)18)5(12-9)10-3-11-6/h3H,9H2,1-2H3,(H,10,11,12).
What are the key properties of 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 314.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80931340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).