N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H12IN3O2S — CID 137144407

IUPACN-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(I)c2)n1
InChIInChI=1S/C13H12IN3O2S/c1-8-5-11(18)17-13(15-8)20-7-12(19)16-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyRKHRCQLCWYHMNJ-UHFFFAOYSA-N
MW401.23 g/mol
LogP2.41
Rot. Bonds4

About N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 137144407) has the molecular formula C13H12IN3O2S and a molecular weight of 401.23 g/mol. Its IUPAC name is N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID137144407
Molecular FormulaC13H12IN3O2S
Molecular Weight401.23 g/mol
Exact Mass400.97
IUPAC NameN-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(I)c2)n1
InChIInChI=1S/C13H12IN3O2S/c1-8-5-11(18)17-13(15-8)20-7-12(19)16-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyRKHRCQLCWYHMNJ-UHFFFAOYSA-N
XLogP2.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 135858470
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(3-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435927
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135516043
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 135399372
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(2-methylpropyl)phenyl]acetamide
CID 135461502
N-(3-bromo-4-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135455797
N-(3-iodophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2952564
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 135561611
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 137144407) is N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(I)c2)n1.
What is the InChIKey of N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is RKHRCQLCWYHMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O2S/c1-8-5-11(18)17-13(15-8)20-7-12(19)16-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 401.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 137144407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).