N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine

C12H16N2O4S — CID 63909898

IUPACN-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
SMILESCc1c(NC2CCCS(=O)(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9-11(5-2-6-12(9)14(15)16)13-10-4-3-7-19(17,18)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3
InChIKeyIQTAGBVUHGZTBC-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.89
Rot. Bonds3

About N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine

N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine (PubChem CID 63909898) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
PubChem CID63909898
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
SMILESCc1c(NC2CCCS(=O)(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9-11(5-2-6-12(9)14(15)16)13-10-4-3-7-19(17,18)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3
InChIKeyIQTAGBVUHGZTBC-UHFFFAOYSA-N
XLogP1.89
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.89
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

1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine (CID 63909898) is N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine is Cc1c(NC2CCCS(=O)(=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine?
The InChIKey is IQTAGBVUHGZTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9-11(5-2-6-12(9)14(15)16)13-10-4-3-7-19(17,18)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3.
What are the key properties of N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine?
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine has a molecular weight of 284.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63909898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).