1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea

C11H12N4OS2 — CID 3279858

IUPAC1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
SMILESCCSc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C11H12N4OS2/c1-2-17-11-15-14-10(18-11)13-9(16)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,16)
InChIKeyACHPVVFXUGTWEK-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.29
Rot. Bonds4

About 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea

1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea (PubChem CID 3279858) has the molecular formula C11H12N4OS2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
PubChem CID3279858
Molecular FormulaC11H12N4OS2
Molecular Weight280.38 g/mol
Exact Mass280.05
IUPAC Name1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
SMILESCCSc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C11H12N4OS2/c1-2-17-11-15-14-10(18-11)13-9(16)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,16)
InChIKeyACHPVVFXUGTWEK-UHFFFAOYSA-N
XLogP3.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
The IUPAC name of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea (CID 3279858) is 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
The canonical SMILES for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea is CCSc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
The InChIKey is ACHPVVFXUGTWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS2/c1-2-17-11-15-14-10(18-11)13-9(16)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,14,16).
What are the key properties of 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea has a molecular weight of 280.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylurea is sourced from PubChem (CID 3279858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).