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

C15H16IN3O2S2 — CID 136686508

IUPAC2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCCSCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(I)cc2)n1
InChIInChI=1S/C15H16IN3O2S2/c1-2-22-8-12-7-13(20)19-15(18-12)23-9-14(21)17-11-5-3-10(16)4-6-11/h3-7H,2,8-9H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyTYBJYNIWKZRREH-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.36
Rot. Bonds7

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

2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 136686508) has the molecular formula C15H16IN3O2S2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID136686508
Molecular FormulaC15H16IN3O2S2
Molecular Weight461.35 g/mol
Exact Mass460.97
IUPAC Name2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCCSCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(I)cc2)n1
InChIInChI=1S/C15H16IN3O2S2/c1-2-22-8-12-7-13(20)19-15(18-12)23-9-14(21)17-11-5-3-10(16)4-6-11/h3-7H,2,8-9H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyTYBJYNIWKZRREH-UHFFFAOYSA-N
XLogP3.36
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686720
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 136686496
N-(3-chloro-4-methoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686535
N-(4-acetamidophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686428
2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 136686839
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684
N-(2,5-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686581
N-(4-butan-2-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464918
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686732
N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135996149

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 136686508) is 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide is CCSCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(I)cc2)n1.
What is the InChIKey of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is TYBJYNIWKZRREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O2S2/c1-2-22-8-12-7-13(20)19-15(18-12)23-9-14(21)17-11-5-3-10(16)4-6-11/h3-7H,2,8-9H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide?
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 461.35 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 136686508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).