N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H12F3N3OS — CID 18158484

IUPACN-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)NCc1ccccc1
InChIInChI=1S/C14H12F3N3OS/c15-14(16,17)11-6-7-18-13(20-11)22-9-12(21)19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,21)
InChIKeyRZCMVMBZMPWIJV-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.90
Rot. Bonds5

About N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 18158484) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID18158484
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC NameN-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nccc(C(F)(F)F)n1)NCc1ccccc1
InChIInChI=1S/C14H12F3N3OS/c15-14(16,17)11-6-7-18-13(20-11)22-9-12(21)19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,21)
InChIKeyRZCMVMBZMPWIJV-UHFFFAOYSA-N
XLogP2.90
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 24633380
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46518668
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
N-(3,5-dimethylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 134026438
N-(3-chloro-2-methylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519126
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
N-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 17024194
N-propan-2-yl-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 36991749
2-[4-(4-benzylpiperidin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53142275
6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
CID 18226481

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 18158484) is N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nccc(C(F)(F)F)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is RZCMVMBZMPWIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c15-14(16,17)11-6-7-18-13(20-11)22-9-12(21)19-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,19,21).
What are the key properties of N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 327.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18158484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).