N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

C13H12FN3OS — CID 863178

IUPACN-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccnc(SCC(=O)Nc2ccccc2F)n1
InChIInChI=1S/C13H12FN3OS/c1-9-6-7-15-13(16-9)19-8-12(18)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,18)
InChIKeyMRQZVUBAPMUSTQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.65
Rot. Bonds4

About N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 863178) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
PubChem CID863178
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC NameN-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccnc(SCC(=O)Nc2ccccc2F)n1
InChIInChI=1S/C13H12FN3OS/c1-9-6-7-15-13(16-9)19-8-12(18)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,18)
InChIKeyMRQZVUBAPMUSTQ-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (CID 863178) is N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is Cc1ccnc(SCC(=O)Nc2ccccc2F)n1.
What is the InChIKey of N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MRQZVUBAPMUSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-9-6-7-15-13(16-9)19-8-12(18)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 277.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 863178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).