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

C11H12N4OS — CID 564743

IUPAC1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
SMILESCCc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C11H12N4OS/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)
InChIKeyNTLONFCJXBEVPY-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.74
Rot. Bonds3

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

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea (PubChem CID 564743) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
PubChem CID564743
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea
SMILESCCc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C11H12N4OS/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)
InChIKeyNTLONFCJXBEVPY-UHFFFAOYSA-N
XLogP2.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
The IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea (CID 564743) is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
The canonical SMILES for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea is CCc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea?
The InChIKey is NTLONFCJXBEVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/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-phenylurea?
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylurea has a molecular weight of 248.31 g/mol, XLogP of 2.74, 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-phenylurea is sourced from PubChem (CID 564743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).