N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H9ClFN3OS — CID 743539

IUPACN-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H9ClFN3OS/c13-8-2-3-10(9(14)6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyHFEDHKYHVLSVIO-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.00
Rot. Bonds4

About N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 743539) has the molecular formula C12H9ClFN3OS and a molecular weight of 297.74 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID743539
Molecular FormulaC12H9ClFN3OS
Molecular Weight297.74 g/mol
Exact Mass297.01
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H9ClFN3OS/c13-8-2-3-10(9(14)6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)
InChIKeyHFEDHKYHVLSVIO-UHFFFAOYSA-N
XLogP3.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043593
N-(4-chloro-2-fluorophenyl)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9211542
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17424076
N-(2,4-difluorophenyl)-2-quinazolin-2-ylsulfanylacetamide
CID 5142642
N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987716
N-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4294773
N-(4-chloro-2-fluorophenyl)-2-quinolin-8-ylacetamide
CID 24663705

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 743539) is N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is HFEDHKYHVLSVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3OS/c13-8-2-3-10(9(14)6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 297.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 743539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).