1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea

C8H12N4OS — CID 47196197

IUPAC1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nnc(CC)s1
InChIInChI=1S/C8H12N4OS/c1-3-5-9-7(13)10-8-12-11-6(4-2)14-8/h3H,1,4-5H2,2H3,(H2,9,10,12,13)
InChIKeyXQGXTAQPMMJDAM-UHFFFAOYSA-N
MW212.28 g/mol
LogP1.41
Rot. Bonds4

About 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea (PubChem CID 47196197) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea
PubChem CID47196197
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nnc(CC)s1
InChIInChI=1S/C8H12N4OS/c1-3-5-9-7(13)10-8-12-11-6(4-2)14-8/h3H,1,4-5H2,2H3,(H2,9,10,12,13)
InChIKeyXQGXTAQPMMJDAM-UHFFFAOYSA-N
XLogP1.41
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea?
The IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea (CID 47196197) is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea?
The canonical SMILES for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea is C=CCNC(=O)Nc1nnc(CC)s1.
What is the InChIKey of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea?
The InChIKey is XQGXTAQPMMJDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-3-5-9-7(13)10-8-12-11-6(4-2)14-8/h3H,1,4-5H2,2H3,(H2,9,10,12,13).
What are the key properties of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea?
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea has a molecular weight of 212.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylurea is sourced from PubChem (CID 47196197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).