N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C16H18N4O3S — CID 3962544

IUPACN-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3S/c1-9-5-6-13(14(7-9)20(22)23)19-15(21)8-24-16-17-11(3)10(2)12(4)18-16/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyVUIIMZOCOBZCLB-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.35
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3962544) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3962544
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3S/c1-9-5-6-13(14(7-9)20(22)23)19-15(21)8-24-16-17-11(3)10(2)12(4)18-16/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyVUIIMZOCOBZCLB-UHFFFAOYSA-N
XLogP3.35
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 3962544) is N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VUIIMZOCOBZCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9-5-6-13(14(7-9)20(22)23)19-15(21)8-24-16-17-11(3)10(2)12(4)18-16/h5-7H,8H2,1-4H3,(H,19,21).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 346.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3962544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).