2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide

C16H17N5O3S — CID 5450232

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3S/c1-10-7-11(2)18-16(17-10)25-9-15(22)20-19-12(3)13-5-4-6-14(8-13)21(23)24/h4-8H,9H2,1-3H3,(H,20,22)/b19-12+
InChIKeyNFKDKWLPFHYLFK-XDHOZWIPSA-N
MW359.41 g/mol
LogP2.63
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 5450232) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
PubChem CID5450232
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3S/c1-10-7-11(2)18-16(17-10)25-9-15(22)20-19-12(3)13-5-4-6-14(8-13)21(23)24/h4-8H,9H2,1-3H3,(H,20,22)/b19-12+
InChIKeyNFKDKWLPFHYLFK-XDHOZWIPSA-N
XLogP2.63
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.63
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)-1-(3-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide (CID 5450232) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is NFKDKWLPFHYLFK-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-10-7-11(2)18-16(17-10)25-9-15(22)20-19-12(3)13-5-4-6-14(8-13)21(23)24/h4-8H,9H2,1-3H3,(H,20,22)/b19-12+.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 359.41 g/mol, XLogP of 2.63, 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)-1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 5450232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).