N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H12ClN3O2S — CID 2368008

IUPACN-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O2S/c14-10-3-1-9(2-4-10)7-16-12(19)8-20-13-15-6-5-11(18)17-13/h1-6H,7-8H2,(H,16,19)(H,15,17,18)
InChIKeyKCYWRJHLQKSUBO-UHFFFAOYSA-N
MW309.78 g/mol
LogP1.83
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2368008) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2368008
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O2S/c14-10-3-1-9(2-4-10)7-16-12(19)8-20-13-15-6-5-11(18)17-13/h1-6H,7-8H2,(H,16,19)(H,15,17,18)
InChIKeyKCYWRJHLQKSUBO-UHFFFAOYSA-N
XLogP1.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
N-[2-(4-chlorophenyl)ethyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4644163
2-[(4-Chlorobenzyl)sulfanyl]pyrimidin-4-ol
CID 241183
N-[(4-chlorophenyl)methyl]-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135415396
2-{[1-allyl-4-(4-chlorobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-cyclohexylacetamide
CID 1820080
N-(2-chlorobenzyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3443362
N-(2-chlorobenzyl)-3-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4067113
N-[(2-chlorophenyl)methyl]-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256684
N-[(4-chlorophenyl)methyl]-2-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetamide
CID 2549596
N-[(4-Chlorophenyl)methyl]-2-[(6-methyl-2-oxo-1,2-dihydropyrimidin-4-YL)sulfanyl]acetamide
CID 7184015
N-[(2-chlorophenyl)methyl]-2-{6-methyl-5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
CID 16868081
N-(4-chlorobenzyl)-2-(6-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 16868087

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 2368008) is N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is KCYWRJHLQKSUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c14-10-3-1-9(2-4-10)7-16-12(19)8-20-13-15-6-5-11(18)17-13/h1-6H,7-8H2,(H,16,19)(H,15,17,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 309.78 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2368008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).