3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine

C15H24N2O2S — CID 63924429

IUPAC3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine
SMILESCCN(c1cccc(C)c1)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O2S/c1-3-17(14-7-4-6-13(2)10-14)15(11-16)8-5-9-20(18,19)12-15/h4,6-7,10H,3,5,8-9,11-12,16H2,1-2H3
InChIKeyUUDJRLBZZXMACK-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.73
Rot. Bonds4

About 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine

3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine (PubChem CID 63924429) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine
PubChem CID63924429
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine
SMILESCCN(c1cccc(C)c1)C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C15H24N2O2S/c1-3-17(14-7-4-6-13(2)10-14)15(11-16)8-5-9-20(18,19)12-15/h4,6-7,10H,3,5,8-9,11-12,16H2,1-2H3
InChIKeyUUDJRLBZZXMACK-UHFFFAOYSA-N
XLogP1.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(aminomethyl)cyclopropyl]-N-ethyl-3-methylaniline
CID 106661084
2-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,3-dihydroinden-2-amine
CID 61076565
N-[1-(aminomethyl)-4-ethylcyclohexyl]-N-ethyl-3-methylaniline
CID 63470782
1-(aminomethyl)-N-ethyl-N-[(3-methylphenyl)methyl]cyclopentan-1-amine
CID 62010146
N-[1-(aminomethyl)-2-methylsulfonylcyclopentyl]-N-ethyl-3-methylaniline
CID 65045983
3-(aminomethyl)-N-butyl-N-ethyl-1,1-dioxothian-3-amine
CID 63924027
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(1-thiophen-2-ylethyl)thian-3-amine
CID 63924628
3-(aminomethyl)-N-(2-methylpropyl)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 63922258
1-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylcycloheptan-1-amine
CID 65088557
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methylaniline
CID 61076731
1-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-1-(3-methylphenyl)ethanol
CID 115338422
3-(aminomethyl)-N-methyl-N-(2-methylphenyl)-1,1-dioxothiolan-3-amine
CID 63162829

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine (CID 63924429) is 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine is CCN(c1cccc(C)c1)C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine?
The InChIKey is UUDJRLBZZXMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-17(14-7-4-6-13(2)10-14)15(11-16)8-5-9-20(18,19)12-15/h4,6-7,10H,3,5,8-9,11-12,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine?
3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine has a molecular weight of 296.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-ethyl-N-(3-methylphenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).