N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H20N2O2S — CID 82134181

IUPACN-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(N)cc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-10-3-4-12(14)7-11(10)8-15(2)13-5-6-18(16,17)9-13/h3-4,7,13H,5-6,8-9,14H2,1-2H3
InChIKeyXXVQUQIJVKOTPU-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.20
Rot. Bonds3

About N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 82134181) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID82134181
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCc1ccc(N)cc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-10-3-4-12(14)7-11(10)8-15(2)13-5-6-18(16,17)9-13/h3-4,7,13H,5-6,8-9,14H2,1-2H3
InChIKeyXXVQUQIJVKOTPU-UHFFFAOYSA-N
XLogP1.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482501
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
N-[[4-(aminomethyl)-5-methylfuran-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55073902
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 43648747
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
4-(1,1-dioxothiolan-3-yl)sulfanyl-3-methylaniline
CID 43638575
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458448
N-[(4-aminophenyl)methyl]-N-cyclopropyl-1,1-dioxothiolan-3-amine
CID 54915018

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 82134181) is N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is Cc1ccc(N)cc1CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is XXVQUQIJVKOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-3-4-12(14)7-11(10)8-15(2)13-5-6-18(16,17)9-13/h3-4,7,13H,5-6,8-9,14H2,1-2H3.
What are the key properties of N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 268.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 82134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).