N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine

C13H18N2O5S — CID 43615162

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N2O5S/c1-20-13-3-2-12(15(16)17)8-10(13)9-14-11-4-6-21(18,19)7-5-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKeyDKIJXSVWFIFMCU-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.27
Rot. Bonds5

About N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine

N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43615162) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID43615162
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N2O5S/c1-20-13-3-2-12(15(16)17)8-10(13)9-14-11-4-6-21(18,19)7-5-11/h2-3,8,11,14H,4-7,9H2,1H3
InChIKeyDKIJXSVWFIFMCU-UHFFFAOYSA-N
XLogP1.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-butoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 43472781
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715159
N-[[2-(cyclobutylmethoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 65458475
N-[[2-(3-methylbut-2-enoxy)-5-nitrophenyl]methyl]cyclopropanamine
CID 60887674
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine (CID 43615162) is N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine is COc1ccc([N+](=O)[O-])cc1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is DKIJXSVWFIFMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-13-3-2-12(15(16)17)8-10(13)9-14-11-4-6-21(18,19)7-5-11/h2-3,8,11,14H,4-7,9H2,1H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine?
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 314.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43615162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).