N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine

C13H18N2O4S — CID 63923818

IUPACN-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1ccc(CCNC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c16-15(17)13-5-3-11(4-6-13)7-8-14-12-2-1-9-20(18,19)10-12/h3-6,12,14H,1-2,7-10H2
InChIKeyCQNTVNDJLXFPEL-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.30
Rot. Bonds5

About N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine

N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63923818) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63923818
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESO=[N+]([O-])c1ccc(CCNC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H18N2O4S/c16-15(17)13-5-3-11(4-6-13)7-8-14-12-2-1-9-20(18,19)10-12/h3-6,12,14H,1-2,7-10H2
InChIKeyCQNTVNDJLXFPEL-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'}

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Related Compounds

N-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
N-[2-(4-nitrophenyl)ethyl]azepan-4-amine
CID 103981778
N-[2-(4-nitrophenyl)ethyl]oxolan-3-amine
CID 63335701
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
1-ethyl-N-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 61219668
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
CID 103913830
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine (CID 63923818) is N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine is O=[N+]([O-])c1ccc(CCNC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is CQNTVNDJLXFPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-15(17)13-5-3-11(4-6-13)7-8-14-12-2-1-9-20(18,19)10-12/h3-6,12,14H,1-2,7-10H2.
What are the key properties of N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine?
N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-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 N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).