4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one

C6H6N4OS3 — CID 106382423

IUPAC4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2n[nH]c(=S)s2)cs1
InChIInChI=1S/C6H6N4OS3/c11-5-8-3(2-13-5)1-7-4-9-10-6(12)14-4/h2H,1H2,(H,7,9)(H,8,11)(H,10,12)
InChIKeyITEJVEQFXMJJML-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.56
Rot. Bonds3

About 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382423) has the molecular formula C6H6N4OS3 and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382423
Molecular FormulaC6H6N4OS3
Molecular Weight246.34 g/mol
Exact Mass245.97
IUPAC Name4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2n[nH]c(=S)s2)cs1
InChIInChI=1S/C6H6N4OS3/c11-5-8-3(2-13-5)1-7-4-9-10-6(12)14-4/h2H,1H2,(H,7,9)(H,8,11)(H,10,12)
InChIKeyITEJVEQFXMJJML-UHFFFAOYSA-N
XLogP1.56
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106382423) is 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2n[nH]c(=S)s2)cs1.
What is the InChIKey of 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is ITEJVEQFXMJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS3/c11-5-8-3(2-13-5)1-7-4-9-10-6(12)14-4/h2H,1H2,(H,7,9)(H,8,11)(H,10,12).
What are the key properties of 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 246.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).