1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C14H11N5OS — CID 800218

IUPAC1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccccc1)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C14H11N5OS/c20-13(16-11-4-2-1-3-5-11)17-14-19-18-12(21-14)10-6-8-15-9-7-10/h1-9H,(H2,16,17,19,20)
InChIKeyOYHHRADAGQREOX-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.24
Rot. Bonds3

About 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 800218) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID800218
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccccc1)Nc1nnc(-c2ccncc2)s1
InChIInChI=1S/C14H11N5OS/c20-13(16-11-4-2-1-3-5-11)17-14-19-18-12(21-14)10-6-8-15-9-7-10/h1-9H,(H2,16,17,19,20)
InChIKeyOYHHRADAGQREOX-UHFFFAOYSA-N
XLogP3.24
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 800218) is 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccccc1)Nc1nnc(-c2ccncc2)s1.
What is the InChIKey of 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is OYHHRADAGQREOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c20-13(16-11-4-2-1-3-5-11)17-14-19-18-12(21-14)10-6-8-15-9-7-10/h1-9H,(H2,16,17,19,20).
What are the key properties of 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 297.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 800218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).