1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C17H16N4OS — CID 87405776

IUPAC1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCN(Cc1ccccc1)C(=O)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C17H16N4OS/c1-21(11-13-5-3-2-4-6-13)17(22)20-16-19-15(12-23-16)14-7-9-18-10-8-14/h2-10,12H,11H2,1H3,(H,19,20,22)
InChIKeyAVIDYQUVXCOZOZ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.87
Rot. Bonds4

About 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405776) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405776
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCN(Cc1ccccc1)C(=O)Nc1nc(-c2ccncc2)cs1
InChIInChI=1S/C17H16N4OS/c1-21(11-13-5-3-2-4-6-13)17(22)20-16-19-15(12-23-16)14-7-9-18-10-8-14/h2-10,12H,11H2,1H3,(H,19,20,22)
InChIKeyAVIDYQUVXCOZOZ-UHFFFAOYSA-N
XLogP3.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405776) is 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is CN(Cc1ccccc1)C(=O)Nc1nc(-c2ccncc2)cs1.
What is the InChIKey of 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is AVIDYQUVXCOZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21(11-13-5-3-2-4-6-13)17(22)20-16-19-15(12-23-16)14-7-9-18-10-8-14/h2-10,12H,11H2,1H3,(H,19,20,22).
What are the key properties of 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 324.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).