N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C14H11F3IN3OS — CID 21383049

IUPACN-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(I)cc2)n1
InChIInChI=1S/C14H11F3IN3OS/c1-8-6-11(14(15,16)17)21-13(19-8)23-7-12(22)20-10-4-2-9(18)3-5-10/h2-6H,7H2,1H3,(H,20,22)
InChIKeyDNMIOPORRBUKBF-UHFFFAOYSA-N
MW453.23 g/mol
LogP4.14
Rot. Bonds4

About N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 21383049) has the molecular formula C14H11F3IN3OS and a molecular weight of 453.23 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID21383049
Molecular FormulaC14H11F3IN3OS
Molecular Weight453.23 g/mol
Exact Mass452.96
IUPAC NameN-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(I)cc2)n1
InChIInChI=1S/C14H11F3IN3OS/c1-8-6-11(14(15,16)17)21-13(19-8)23-7-12(22)20-10-4-2-9(18)3-5-10/h2-6H,7H2,1H3,(H,20,22)
InChIKeyDNMIOPORRBUKBF-UHFFFAOYSA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 17052733
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 21383152
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 4775785
N-(3,4-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 2722048
2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 126389565
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
N-(5-chloro-2-cyanophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383051
N-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 40604446
2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]-N-methylacetamide
CID 36544300
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-bromophenyl)acetamide
CID 17450187

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 21383049) is N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(I)cc2)n1.
What is the InChIKey of N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DNMIOPORRBUKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3IN3OS/c1-8-6-11(14(15,16)17)21-13(19-8)23-7-12(22)20-10-4-2-9(18)3-5-10/h2-6H,7H2,1H3,(H,20,22).
What are the key properties of N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 453.23 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 21383049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).