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

C13H18N2O4S — CID 43679681

IUPAC3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1(C)CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-10(11-4-3-5-12(8-11)15(16)17)14-13(2)6-7-20(18,19)9-13/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyOXKCISIYKHHQJT-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.82
Rot. Bonds4

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

3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43679681) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43679681
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1(C)CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4S/c1-10(11-4-3-5-12(8-11)15(16)17)14-13(2)6-7-20(18,19)9-13/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyOXKCISIYKHHQJT-UHFFFAOYSA-N
XLogP1.82
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.82
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'}

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Related Compounds

3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43780150
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107705503
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60677171
[1-[[1-(3-nitrophenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358498
2-(1-aminocyclopentyl)-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 64684273
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
3-methyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63139771
N-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103903337
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 43679681) is 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine is CC(NC1(C)CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is OXKCISIYKHHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10(11-4-3-5-12(8-11)15(16)17)14-13(2)6-7-20(18,19)9-13/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine?
3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 298.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).