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

C7H12N4O3S — CID 103436851

IUPAC2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
SMILESCC1(Nc2nnc(N)o2)CCS(=O)(=O)C1
InChIInChI=1S/C7H12N4O3S/c1-7(2-3-15(12,13)4-7)9-6-11-10-5(8)14-6/h2-4H2,1H3,(H2,8,10)(H,9,11)
InChIKeyQUXBTJFBABMGJE-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.36
Rot. Bonds2

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

2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine (PubChem CID 103436851) has the molecular formula C7H12N4O3S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
PubChem CID103436851
Molecular FormulaC7H12N4O3S
Molecular Weight232.26 g/mol
Exact Mass232.06
IUPAC Name2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
SMILESCC1(Nc2nnc(N)o2)CCS(=O)(=O)C1
InChIInChI=1S/C7H12N4O3S/c1-7(2-3-15(12,13)4-7)9-6-11-10-5(8)14-6/h2-4H2,1H3,(H2,8,10)(H,9,11)
InChIKeyQUXBTJFBABMGJE-UHFFFAOYSA-N
XLogP-0.36
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106971358
2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 106890235
2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
CID 63063432
6-hydrazinyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 80902625
2-N-(1-ethylcyclobutyl)-1,3,4-oxadiazole-2,5-diamine
CID 103437308
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 63678149
6-[(3-methyl-1,1-dioxothiolan-3-yl)amino]pyridine-2-carbothioamide
CID 64590243
2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 115368199
4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 103590227
5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136971166
1,4-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)imidazol-2-amine
CID 106566002

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
The IUPAC name of 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine (CID 103436851) is 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
The canonical SMILES for 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine is CC1(Nc2nnc(N)o2)CCS(=O)(=O)C1.
What is the InChIKey of 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
The InChIKey is QUXBTJFBABMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3S/c1-7(2-3-15(12,13)4-7)9-6-11-10-5(8)14-6/h2-4H2,1H3,(H2,8,10)(H,9,11).
What are the key properties of 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine?
2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine has a molecular weight of 232.26 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine is sourced from PubChem (CID 103436851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).