1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione

C8H8N6O4S — CID 55239379

IUPAC1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCNc1snnc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H8N6O4S/c1-9-7-4(11-12-19-7)2-13-3-5(14(17)18)6(15)10-8(13)16/h3,9H,2H2,1H3,(H,10,15,16)
InChIKeyIKRJMRSYTOAJCQ-UHFFFAOYSA-N
MW284.26 g/mol
LogP-0.61
Rot. Bonds4

About 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione

1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 55239379) has the molecular formula C8H8N6O4S and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
PubChem CID55239379
Molecular FormulaC8H8N6O4S
Molecular Weight284.26 g/mol
Exact Mass284.03
IUPAC Name1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCNc1snnc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C8H8N6O4S/c1-9-7-4(11-12-19-7)2-13-3-5(14(17)18)6(15)10-8(13)16/h3,9H,2H2,1H3,(H,10,15,16)
InChIKeyIKRJMRSYTOAJCQ-UHFFFAOYSA-N
XLogP-0.61
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-Fluoro-1-[[5-(methylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 63557395
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione
CID 63557396
5-Fluoro-1-[[5-(propylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 63557397
1-[(5-Hydrazinylthiadiazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 55239568
3-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 55239762
1-Methyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 55239763
1-[[5-(Methylamino)thiadiazol-4-yl]methyl]-3-nitropyridin-2-one
CID 62195582
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 62209069
1-[[5-(Propylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 62209070
1-[[5-(Methylamino)thiadiazol-4-yl]methyl]pyrimidine-2,4-dione
CID 62209390
1-Methyl-3-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 63798916
1-[[5-(Ethylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 63799091

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione (CID 55239379) is 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione is CNc1snnc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is IKRJMRSYTOAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4S/c1-9-7-4(11-12-19-7)2-13-3-5(14(17)18)6(15)10-8(13)16/h3,9H,2H2,1H3,(H,10,15,16).
What are the key properties of 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione?
1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 284.26 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(methylamino)thiadiazol-4-yl]methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 55239379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).