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

C9H15N3O2S2 — CID 65271681

IUPACN-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H15N3O2S2/c1-2-8-11-9(15-12-8)10-7-3-5-16(13,14)6-4-7/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyFHBZVVKXJSDUFG-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.09
Rot. Bonds3

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

N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 65271681) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID65271681
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC NameN-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C9H15N3O2S2/c1-2-8-11-9(15-12-8)10-7-3-5-16(13,14)6-4-7/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyFHBZVVKXJSDUFG-UHFFFAOYSA-N
XLogP1.09
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.09
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-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine (CID 65271681) is N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is FHBZVVKXJSDUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-2-8-11-9(15-12-8)10-7-3-5-16(13,14)6-4-7/h7H,2-6H2,1H3,(H,10,11,12).
What are the key properties of N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine?
N-(1,1-dioxothian-4-yl)-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 261.37 g/mol, XLogP of 1.09, 3 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-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).