5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine

C7H12N4O2S2 — CID 66277937

IUPAC5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine
SMILESCN(c1nc(N)ns1)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12N4O2S2/c1-11(7-9-6(8)10-14-7)5-2-3-15(12,13)4-5/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyDAOCWOLETBRMRW-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.26
Rot. Bonds2

About 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine

5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 66277937) has the molecular formula C7H12N4O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine
PubChem CID66277937
Molecular FormulaC7H12N4O2S2
Molecular Weight248.33 g/mol
Exact Mass248.04
IUPAC Name5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine
SMILESCN(c1nc(N)ns1)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H12N4O2S2/c1-11(7-9-6(8)10-14-7)5-2-3-15(12,13)4-5/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyDAOCWOLETBRMRW-UHFFFAOYSA-N
XLogP-0.26
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,2,4-thiadiazol-5-amine
CID 65271714
5-N-(1,1-dioxothiolan-3-yl)-1,2,4-thiadiazole-3,5-diamine
CID 66278325
5-N-(1,1-dioxothian-4-yl)-1,2,4-thiadiazole-3,5-diamine
CID 66278552
5-N-methyl-5-N-(thiolan-3-yl)-1,2,4-thiadiazole-3,5-diamine
CID 66279031
5-N-(1-methylsulfonylpropan-2-yl)-1,2,4-thiadiazole-3,5-diamine
CID 66280547
5-N-(3-methylsulfonylpropyl)-1,2,4-thiadiazole-3,5-diamine
CID 66281186
5-N-methyl-5-N-(2-methylsulfonylethyl)-1,2,4-thiadiazole-3,5-diamine
CID 79864551
5-N-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-thiadiazole-3,5-diamine
CID 81046401
5-(3-Methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2,4-thiadiazol-3-amine
CID 102887535
5-(1,1-Dioxo-1,4-thiazepan-4-yl)-1,2,4-thiadiazol-3-amine
CID 105564997
5-N-(4-methylsulfinylbutan-2-yl)-1,2,4-thiadiazole-3,5-diamine
CID 116251910

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine (CID 66277937) is 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine is CN(c1nc(N)ns1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is DAOCWOLETBRMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S2/c1-11(7-9-6(8)10-14-7)5-2-3-15(12,13)4-5/h5H,2-4H2,1H3,(H2,8,10).
What are the key properties of 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine?
5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 248.33 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 66277937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).