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

C15H15ClN4O3S — CID 3663043

IUPACN-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nc(C)c1C
InChIInChI=1S/C15H15ClN4O3S/c1-8-9(2)17-15(18-10(8)3)24-7-14(21)19-12-6-11(16)4-5-13(12)20(22)23/h4-6H,7H2,1-3H3,(H,19,21)
InChIKeyARJJXNPSKKQYBG-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.69
Rot. Bonds5

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

N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3663043) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3663043
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nc(C)c1C
InChIInChI=1S/C15H15ClN4O3S/c1-8-9(2)17-15(18-10(8)3)24-7-14(21)19-12-6-11(16)4-5-13(12)20(22)23/h4-6H,7H2,1-3H3,(H,19,21)
InChIKeyARJJXNPSKKQYBG-UHFFFAOYSA-N
XLogP3.69
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.69
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-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 3663043) is N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nc(C)c1C.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ARJJXNPSKKQYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-8-9(2)17-15(18-10(8)3)24-7-14(21)19-12-6-11(16)4-5-13(12)20(22)23/h4-6H,7H2,1-3H3,(H,19,21).
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 366.83 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3663043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).