2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C15H15N5O3S — CID 6867321

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H15N5O3S/c1-10-6-11(2)18-15(17-10)24-9-14(21)19-16-8-12-4-3-5-13(7-12)20(22)23/h3-8H,9H2,1-2H3,(H,19,21)/b16-8+
InChIKeyMEXBVBHWWISCKP-LZYBPNLTSA-N
MW345.38 g/mol
LogP2.24
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 6867321) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID6867321
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H15N5O3S/c1-10-6-11(2)18-15(17-10)24-9-14(21)19-16-8-12-4-3-5-13(7-12)20(22)23/h3-8H,9H2,1-2H3,(H,19,21)/b16-8+
InChIKeyMEXBVBHWWISCKP-LZYBPNLTSA-N
XLogP2.24
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 6867321) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is MEXBVBHWWISCKP-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-10-6-11(2)18-15(17-10)24-9-14(21)19-16-8-12-4-3-5-13(7-12)20(22)23/h3-8H,9H2,1-2H3,(H,19,21)/b16-8+.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 345.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6867321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).