N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine

C8H13N3O2S2 — CID 65267447

IUPACN-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H13N3O2S2/c1-6-9-8(14-11-6)10-7-2-4-15(12,13)5-3-7/h7H,2-5H2,1H3,(H,9,10,11)
InChIKeyCRUAAAKXOBXTHU-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.84
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine

N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 65267447) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID65267447
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC NameN-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C8H13N3O2S2/c1-6-9-8(14-11-6)10-7-2-4-15(12,13)5-3-7/h7H,2-5H2,1H3,(H,9,10,11)
InChIKeyCRUAAAKXOBXTHU-UHFFFAOYSA-N
XLogP0.84
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine (CID 65267447) is N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine is Cc1nsc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is CRUAAAKXOBXTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-6-9-8(14-11-6)10-7-2-4-15(12,13)5-3-7/h7H,2-5H2,1H3,(H,9,10,11).
What are the key properties of N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine?
N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 247.34 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).