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

C13H19N3O4S — CID 107350912

IUPACN-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
SMILESCNc1c(CN(C)C2CCS(=O)(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-13-10(4-3-5-12(13)16(17)18)8-15(2)11-6-7-21(19,20)9-11/h3-5,11,14H,6-9H2,1-2H3
InChIKeyOCNNECXTNRHMQU-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.26
Rot. Bonds5

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

N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 107350912) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID107350912
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
SMILESCNc1c(CN(C)C2CCS(=O)(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-14-13-10(4-3-5-12(13)16(17)18)8-15(2)11-6-7-21(19,20)9-11/h3-5,11,14H,6-9H2,1-2H3
InChIKeyOCNNECXTNRHMQU-UHFFFAOYSA-N
XLogP1.26
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.26
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-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
N-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351297
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine (CID 107350912) is N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine is CNc1c(CN(C)C2CCS(=O)(=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is OCNNECXTNRHMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-13-10(4-3-5-12(13)16(17)18)8-15(2)11-6-7-21(19,20)9-11/h3-5,11,14H,6-9H2,1-2H3.
What are the key properties of N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine?
N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 313.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 107350912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).