2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

C13H15N3O3S2 — CID 6219950

IUPAC2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCC1(CC(=O)N/N=C\c2ccccc2[N+](=O)[O-])SCCS1
InChIInChI=1S/C13H15N3O3S2/c1-13(20-6-7-21-13)8-12(17)15-14-9-10-4-2-3-5-11(10)16(18)19/h2-5,9H,6-8H2,1H3,(H,15,17)/b14-9-
InChIKeyLDCKXEQMTUORMN-ZROIWOOFSA-N
MW325.41 g/mol
LogP2.63
Rot. Bonds5

About 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide

2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 6219950) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID6219950
Molecular FormulaC13H15N3O3S2
Molecular Weight325.41 g/mol
Exact Mass325.06
IUPAC Name2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCC1(CC(=O)N/N=C\c2ccccc2[N+](=O)[O-])SCCS1
InChIInChI=1S/C13H15N3O3S2/c1-13(20-6-7-21-13)8-12(17)15-14-9-10-4-2-3-5-11(10)16(18)19/h2-5,9H,6-8H2,1H3,(H,15,17)/b14-9-
InChIKeyLDCKXEQMTUORMN-ZROIWOOFSA-N
XLogP2.63
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126233278
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126256300
N-(2-methoxyethyl)-N'-[(2-nitrophenyl)methylideneamino]propanediamide
CID 3511498
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide (CID 6219950) is 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is CC1(CC(=O)N/N=C\c2ccccc2[N+](=O)[O-])SCCS1.
What is the InChIKey of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LDCKXEQMTUORMN-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-13(20-6-7-21-13)8-12(17)15-14-9-10-4-2-3-5-11(10)16(18)19/h2-5,9H,6-8H2,1H3,(H,15,17)/b14-9-.
What are the key properties of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide?
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 325.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6219950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).