dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium

C6H12N3S3+ — CID 6946844

IUPACdimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium
SMILESC[NH+](C)CCSc1n[nH]c(=S)s1
InChIInChI=1S/C6H11N3S3/c1-9(2)3-4-11-6-8-7-5(10)12-6/h3-4H2,1-2H3,(H,7,10)/p+1
InChIKeyFBPSQQAGVARBNR-UHFFFAOYSA-O
MW222.38 g/mol
LogP0.44
Rot. Bonds4

About dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium

dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium (PubChem CID 6946844) has the molecular formula C6H12N3S3+ and a molecular weight of 222.38 g/mol. Its IUPAC name is dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium
PubChem CID6946844
Molecular FormulaC6H12N3S3+
Molecular Weight222.38 g/mol
Exact Mass222.02
IUPAC Namedimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium
SMILESC[NH+](C)CCSc1n[nH]c(=S)s1
InChIInChI=1S/C6H11N3S3/c1-9(2)3-4-11-6-8-7-5(10)12-6/h3-4H2,1-2H3,(H,7,10)/p+1
InChIKeyFBPSQQAGVARBNR-UHFFFAOYSA-O
XLogP0.44
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium (CID 6946844) is dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium is C[NH+](C)CCSc1n[nH]c(=S)s1.
What is the InChIKey of dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium?
The InChIKey is FBPSQQAGVARBNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3S3/c1-9(2)3-4-11-6-8-7-5(10)12-6/h3-4H2,1-2H3,(H,7,10)/p+1.
What are the key properties of dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium?
dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium has a molecular weight of 222.38 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethyl]azanium is sourced from PubChem (CID 6946844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).