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

C16H15N5OS — CID 60565291

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea
SMILESCc1nnc(NC(=O)NC(c2ccccc2)c2ccncc2)s1
InChIInChI=1S/C16H15N5OS/c1-11-20-21-16(23-11)19-15(22)18-14(12-5-3-2-4-6-12)13-7-9-17-10-8-13/h2-10,14H,1H3,(H2,18,19,21,22)
InChIKeyDCJXIDOXLAYRDF-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.15
Rot. Bonds4

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

1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea (PubChem CID 60565291) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea
PubChem CID60565291
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea
SMILESCc1nnc(NC(=O)NC(c2ccccc2)c2ccncc2)s1
InChIInChI=1S/C16H15N5OS/c1-11-20-21-16(23-11)19-15(22)18-14(12-5-3-2-4-6-12)13-7-9-17-10-8-13/h2-10,14H,1H3,(H2,18,19,21,22)
InChIKeyDCJXIDOXLAYRDF-UHFFFAOYSA-N
XLogP3.15
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea (CID 60565291) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea is Cc1nnc(NC(=O)NC(c2ccccc2)c2ccncc2)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea?
The InChIKey is DCJXIDOXLAYRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-11-20-21-16(23-11)19-15(22)18-14(12-5-3-2-4-6-12)13-7-9-17-10-8-13/h2-10,14H,1H3,(H2,18,19,21,22).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea has a molecular weight of 325.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea is sourced from PubChem (CID 60565291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).