N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine

C8H13N3O2S2 — CID 65268321

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N3O2S2/c1-6-10-8(14-11-6)9-4-7-2-3-15(12,13)5-7/h7H,2-5H2,1H3,(H,9,10,11)
InChIKeyDCHMAVNEAXQWRF-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.69
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 65268321) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID65268321
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H13N3O2S2/c1-6-10-8(14-11-6)9-4-7-2-3-15(12,13)5-7/h7H,2-5H2,1H3,(H,9,10,11)
InChIKeyDCHMAVNEAXQWRF-UHFFFAOYSA-N
XLogP0.69
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(2-Methylpropyl)-1,2,4-thiadiazol-5-yl]amino]ethanesulfonamide
CID 132351371
3-ethyl-N-[(1S)-1-(1-methylsulfonylcyclopropyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 164635320
N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304675
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304788
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 113943979
N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267447
3-(butan-2-ylsulfanylmethyl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 65267529
N-(2-methylpropyl)-3-(propylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
CID 65267700
3-methyl-N-(2-methylsulfonylethyl)-1,2,4-thiadiazol-5-amine
CID 65267745
N-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
CID 65267936
3-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]propane-1-sulfonamide
CID 65268163
N-(2-methylpropyl)-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268232

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine (CID 65268321) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine is Cc1nsc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is DCHMAVNEAXQWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-6-10-8(14-11-6)9-4-7-2-3-15(12,13)5-7/h7H,2-5H2,1H3,(H,9,10,11).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 247.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).