5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine

C6H9N3O2S3 — CID 43424668

IUPAC5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C6H9N3O2S3/c7-5-8-9-6(13-5)12-4-1-2-14(10,11)3-4/h4H,1-3H2,(H2,7,8)
InChIKeyCQPAKOYCCYCKTJ-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.40
Rot. Bonds2

About 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine

5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 43424668) has the molecular formula C6H9N3O2S3 and a molecular weight of 251.36 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID43424668
Molecular FormulaC6H9N3O2S3
Molecular Weight251.36 g/mol
Exact Mass250.99
IUPAC Name5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C6H9N3O2S3/c7-5-8-9-6(13-5)12-4-1-2-14(10,11)3-4/h4H,1-3H2,(H2,7,8)
InChIKeyCQPAKOYCCYCKTJ-UHFFFAOYSA-N
XLogP0.40
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine (CID 43424668) is 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine is Nc1nnc(SC2CCS(=O)(=O)C2)s1.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CQPAKOYCCYCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S3/c7-5-8-9-6(13-5)12-4-1-2-14(10,11)3-4/h4H,1-3H2,(H2,7,8).
What are the key properties of 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine?
5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 251.36 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 43424668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).