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

C15H13N5O2S — CID 705307

IUPAC1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C15H13N5O2S/c1-22-12-4-2-11(3-5-12)17-14(21)18-15-20-19-13(23-15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,17,18,20,21)
InChIKeyVSYHBNHSYWXJPS-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.25
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 705307) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID705307
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C15H13N5O2S/c1-22-12-4-2-11(3-5-12)17-14(21)18-15-20-19-13(23-15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,17,18,20,21)
InChIKeyVSYHBNHSYWXJPS-UHFFFAOYSA-N
XLogP3.25
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 705307) is 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is COc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is VSYHBNHSYWXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-22-12-4-2-11(3-5-12)17-14(21)18-15-20-19-13(23-15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,17,18,20,21).
What are the key properties of 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 327.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 705307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).