5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one

C12H15N3O3S — CID 73330132

IUPAC5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one
SMILESCC1CNC(=O)NC1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c1-8-6-13-12(16)14-11(8)19-7-9-3-2-4-10(5-9)15(17)18/h2-5,8,11H,6-7H2,1H3,(H2,13,14,16)
InChIKeyJVPZHJGVWNMPDB-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.10
Rot. Bonds4

About 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one

5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one (PubChem CID 73330132) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one
PubChem CID73330132
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one
SMILESCC1CNC(=O)NC1SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S/c1-8-6-13-12(16)14-11(8)19-7-9-3-2-4-10(5-9)15(17)18/h2-5,8,11H,6-7H2,1H3,(H2,13,14,16)
InChIKeyJVPZHJGVWNMPDB-UHFFFAOYSA-N
XLogP2.10
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

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4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
1-methyl-3-[(3-nitrophenyl)methyl]benzene
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N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
5-methyl-N-[(3-nitrophenyl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 43710039
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
cyclopropylmethyl-[(3-nitrophenyl)methyl]-propylazanium
CID 6935492

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one?
The IUPAC name of 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one (CID 73330132) is 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one.
What is the SMILES notation for 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one?
The canonical SMILES for 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one is CC1CNC(=O)NC1SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one?
The InChIKey is JVPZHJGVWNMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-6-13-12(16)14-11(8)19-7-9-3-2-4-10(5-9)15(17)18/h2-5,8,11H,6-7H2,1H3,(H2,13,14,16).
What are the key properties of 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one?
5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one has a molecular weight of 281.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-nitrophenyl)methylsulfanyl]-1,3-diazinan-2-one is sourced from PubChem (CID 73330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).