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

C15H13N5OS — CID 881003

IUPAC1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C15H13N5OS/c1-10-2-4-12(5-3-10)17-14(21)18-15-20-19-13(22-15)11-6-8-16-9-7-11/h2-9H,1H3,(H2,17,18,20,21)
InChIKeyJVRLOAWUVZYRQX-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.55
Rot. Bonds3

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

1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 881003) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID881003
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C15H13N5OS/c1-10-2-4-12(5-3-10)17-14(21)18-15-20-19-13(22-15)11-6-8-16-9-7-11/h2-9H,1H3,(H2,17,18,20,21)
InChIKeyJVRLOAWUVZYRQX-UHFFFAOYSA-N
XLogP3.55
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 881003) is 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is JVRLOAWUVZYRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-10-2-4-12(5-3-10)17-14(21)18-15-20-19-13(22-15)11-6-8-16-9-7-11/h2-9H,1H3,(H2,17,18,20,21).
What are the key properties of 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 311.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 881003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).