1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C10H10N4O2S2 — CID 10636628

IUPAC1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESCOc1ccc(NC(=O)Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N4O2S2/c1-16-7-4-2-6(3-5-7)11-8(15)12-9-13-14-10(17)18-9/h2-5H,1H3,(H,14,17)(H2,11,12,13,15)
InChIKeyXTEMUHHTESGVEO-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.85
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 10636628) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID10636628
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Name1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESCOc1ccc(NC(=O)Nc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N4O2S2/c1-16-7-4-2-6(3-5-7)11-8(15)12-9-13-14-10(17)18-9/h2-5H,1H3,(H,14,17)(H2,11,12,13,15)
InChIKeyXTEMUHHTESGVEO-UHFFFAOYSA-N
XLogP2.85
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 10636628) is 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is COc1ccc(NC(=O)Nc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is XTEMUHHTESGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c1-16-7-4-2-6(3-5-7)11-8(15)12-9-13-14-10(17)18-9/h2-5H,1H3,(H,14,17)(H2,11,12,13,15).
What are the key properties of 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 282.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 10636628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).