3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide

C6H6N6OS — CID 3352880

IUPAC3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide
SMILESCn1nnc2c(C(N)=S)ncn2c1=O
InChIInChI=1S/C6H6N6OS/c1-11-6(13)12-2-8-3(4(7)14)5(12)9-10-11/h2H,1H3,(H2,7,14)
InChIKeyUNCSYWYTUBIMHD-UHFFFAOYSA-N
MW210.22 g/mol
LogP-1.54
Rot. Bonds1

About 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide

3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide (PubChem CID 3352880) has the molecular formula C6H6N6OS and a molecular weight of 210.22 g/mol. Its IUPAC name is 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide.

Molecular Properties

Compound Name3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide
PubChem CID3352880
Molecular FormulaC6H6N6OS
Molecular Weight210.22 g/mol
Exact Mass210.03
IUPAC Name3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide
SMILESCn1nnc2c(C(N)=S)ncn2c1=O
InChIInChI=1S/C6H6N6OS/c1-11-6(13)12-2-8-3(4(7)14)5(12)9-10-11/h2H,1H3,(H2,7,14)
InChIKeyUNCSYWYTUBIMHD-UHFFFAOYSA-N
XLogP-1.54
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide?
The IUPAC name of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide (CID 3352880) is 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide.
What is the SMILES notation for 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide?
The canonical SMILES for 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide is Cn1nnc2c(C(N)=S)ncn2c1=O.
What is the InChIKey of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide?
The InChIKey is UNCSYWYTUBIMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6OS/c1-11-6(13)12-2-8-3(4(7)14)5(12)9-10-11/h2H,1H3,(H2,7,14).
What are the key properties of 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide?
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide has a molecular weight of 210.22 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide is sourced from PubChem (CID 3352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).