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

C11H12N4S2 — CID 765635

IUPAC1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea
SMILESCCc1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C11H12N4S2/c1-2-9-14-15-11(17-9)13-10(16)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,15,16)
InChIKeyWDAXYCIUISOYEY-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.91
Rot. Bonds3

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

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea (PubChem CID 765635) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea
PubChem CID765635
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea
SMILESCCc1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C11H12N4S2/c1-2-9-14-15-11(17-9)13-10(16)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,15,16)
InChIKeyWDAXYCIUISOYEY-UHFFFAOYSA-N
XLogP2.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea (CID 765635) is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea is CCc1nnc(NC(=S)Nc2ccccc2)s1.
What is the InChIKey of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
The InChIKey is WDAXYCIUISOYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c1-2-9-14-15-11(17-9)13-10(16)12-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13,15,16).
What are the key properties of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea?
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylthiourea has a molecular weight of 264.38 g/mol, XLogP of 2.91, 3 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-phenylthiourea is sourced from PubChem (CID 765635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).