3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide

C18H16N4O2S — CID 89214030

IUPAC3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(=S)Nc1cccc(-c2cccnc2)c1
InChIInChI=1S/C18H16N4O2S/c1-11-16(12(2)24-22-11)17(23)21-18(25)20-15-7-3-5-13(9-15)14-6-4-8-19-10-14/h3-10H,1-2H3,(H2,20,21,23,25)
InChIKeyWVDQNJVOQGZCSG-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.48
Rot. Bonds3

About 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide (PubChem CID 89214030) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
PubChem CID89214030
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(=S)Nc1cccc(-c2cccnc2)c1
InChIInChI=1S/C18H16N4O2S/c1-11-16(12(2)24-22-11)17(23)21-18(25)20-15-7-3-5-13(9-15)14-6-4-8-19-10-14/h3-10H,1-2H3,(H2,20,21,23,25)
InChIKeyWVDQNJVOQGZCSG-UHFFFAOYSA-N
XLogP3.48
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide (CID 89214030) is 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC(=S)Nc1cccc(-c2cccnc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The InChIKey is WVDQNJVOQGZCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-16(12(2)24-22-11)17(23)21-18(25)20-15-7-3-5-13(9-15)14-6-4-8-19-10-14/h3-10H,1-2H3,(H2,20,21,23,25).
What are the key properties of 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 89214030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).