2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide

C16H16F3N3OS — CID 71796968

IUPAC2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide
SMILESCSc1ccccc1C(=O)NCCc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H16F3N3OS/c1-10-9-13(16(17,18)19)22-14(21-10)7-8-20-15(23)11-5-3-4-6-12(11)24-2/h3-6,9H,7-8H2,1-2H3,(H,20,23)
InChIKeyHETTWBFRRVVIJS-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.50
Rot. Bonds5

About 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide

2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide (PubChem CID 71796968) has the molecular formula C16H16F3N3OS and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide
PubChem CID71796968
Molecular FormulaC16H16F3N3OS
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide
SMILESCSc1ccccc1C(=O)NCCc1nc(C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H16F3N3OS/c1-10-9-13(16(17,18)19)22-14(21-10)7-8-20-15(23)11-5-3-4-6-12(11)24-2/h3-6,9H,7-8H2,1-2H3,(H,20,23)
InChIKeyHETTWBFRRVVIJS-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide (CID 71796968) is 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide is CSc1ccccc1C(=O)NCCc1nc(C)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide?
The InChIKey is HETTWBFRRVVIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c1-10-9-13(16(17,18)19)22-14(21-10)7-8-20-15(23)11-5-3-4-6-12(11)24-2/h3-6,9H,7-8H2,1-2H3,(H,20,23).
What are the key properties of 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide?
2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide has a molecular weight of 355.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]benzamide is sourced from PubChem (CID 71796968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).