3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine

C13H20N2O2S — CID 63162829

IUPAC3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccccc1N(C)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-11-5-3-4-6-12(11)15(2)13(9-14)7-8-18(16,17)10-13/h3-6H,7-10,14H2,1-2H3
InChIKeyHZLXVSMPSNPKIC-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.95
Rot. Bonds3

About 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine

3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 63162829) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine
PubChem CID63162829
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccccc1N(C)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-11-5-3-4-6-12(11)15(2)13(9-14)7-8-18(16,17)10-13/h3-6H,7-10,14H2,1-2H3
InChIKeyHZLXVSMPSNPKIC-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(aminomethyl)-N-methyl-N-(2-methylphenyl)spiro[4.5]decan-8-amine
CID 114818114
3-(aminomethyl)-N-methyl-1,1-dioxo-N-propylthiolan-3-amine
CID 63163042
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 79476066
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
CID 63162824
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(1-thiophen-2-ylpropan-2-yl)thiolan-3-amine
CID 79476122
N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 55226175
3-(aminomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 55160852
3-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 63162457
1-(N,2-dimethylanilino)cyclopentane-1-carboxylic acid
CID 114993767
3-(aminomethyl)-N-(2-methylphenyl)-1,1-dioxothian-3-amine
CID 65376337
3-(aminomethyl)-N-(4-ethylcyclohexyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 63162872
1-(aminomethyl)-N-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80587931

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine (CID 63162829) is 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine is Cc1ccccc1N(C)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is HZLXVSMPSNPKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-5-3-4-6-12(11)15(2)13(9-14)7-8-18(16,17)10-13/h3-6H,7-10,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine?
3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 268.38 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63162829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).