3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine

C13H18N2O4S — CID 63062115

IUPAC3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC1(NCCc2ccccc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-13(7-9-20(18,19)10-13)14-8-6-11-4-2-3-5-12(11)15(16)17/h2-5,14H,6-10H2,1H3
InChIKeyNZBXGCXNQUNBGT-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.30
Rot. Bonds5

About 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine

3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 63062115) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID63062115
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC1(NCCc2ccccc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-13(7-9-20(18,19)10-13)14-8-6-11-4-2-3-5-12(11)15(16)17/h2-5,14H,6-10H2,1H3
InChIKeyNZBXGCXNQUNBGT-UHFFFAOYSA-N
XLogP1.30
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-N-[2-(2-nitrophenyl)ethyl]cyclohexan-1-amine
CID 63062447
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
CID 3790980
N-[(1-methylcyclopentyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63821333
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
N-(2-methoxyethoxy)-2-(2-nitrophenyl)ethanamine
CID 82722032
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115341991
N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 60720146
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 63062115) is 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine is CC1(NCCc2ccccc2[N+](=O)[O-])CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is NZBXGCXNQUNBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(7-9-20(18,19)10-13)14-8-6-11-4-2-3-5-12(11)15(16)17/h2-5,14H,6-10H2,1H3.
What are the key properties of 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 298.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63062115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).