1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea

C7H12N4OS2 — CID 118947627

IUPAC1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea
SMILESCCSCCNC(=O)Nc1cnns1
InChIInChI=1S/C7H12N4OS2/c1-2-13-4-3-8-7(12)10-6-5-9-11-14-6/h5H,2-4H2,1H3,(H2,8,10,12)
InChIKeyJUWTTXXKWTWJQT-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.41
Rot. Bonds5

About 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea

1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947627) has the molecular formula C7H12N4OS2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947627
Molecular FormulaC7H12N4OS2
Molecular Weight232.33 g/mol
Exact Mass232.05
IUPAC Name1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea
SMILESCCSCCNC(=O)Nc1cnns1
InChIInChI=1S/C7H12N4OS2/c1-2-13-4-3-8-7(12)10-6-5-9-11-14-6/h5H,2-4H2,1H3,(H2,8,10,12)
InChIKeyJUWTTXXKWTWJQT-UHFFFAOYSA-N
XLogP1.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea (CID 118947627) is 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea is CCSCCNC(=O)Nc1cnns1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is JUWTTXXKWTWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS2/c1-2-13-4-3-8-7(12)10-6-5-9-11-14-6/h5H,2-4H2,1H3,(H2,8,10,12).
What are the key properties of 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea?
1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 232.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).