1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine

C15H23NO2S — CID 81038578

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
SMILESCc1cc(C)c(CNCC2CCCS2(=O)=O)cc1C
InChIInChI=1S/C15H23NO2S/c1-11-7-13(3)14(8-12(11)2)9-16-10-15-5-4-6-19(15,17)18/h7-8,15-16H,4-6,9-10H2,1-3H3
InChIKeyGCEJXNGDMJSNIR-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.28
Rot. Bonds4

About 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine (PubChem CID 81038578) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
PubChem CID81038578
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
SMILESCc1cc(C)c(CNCC2CCCS2(=O)=O)cc1C
InChIInChI=1S/C15H23NO2S/c1-11-7-13(3)14(8-12(11)2)9-16-10-15-5-4-6-19(15,17)18/h7-8,15-16H,4-6,9-10H2,1-3H3
InChIKeyGCEJXNGDMJSNIR-UHFFFAOYSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine with MolForge

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876520
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81040640
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 81039646
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
methyl 3-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]furan-2-carboxylate
CID 81039312
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
4-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclohexan-1-one
CID 115240154

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine (CID 81038578) is 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine is Cc1cc(C)c(CNCC2CCCS2(=O)=O)cc1C.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine?
The InChIKey is GCEJXNGDMJSNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-7-13(3)14(8-12(11)2)9-16-10-15-5-4-6-19(15,17)18/h7-8,15-16H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine has a molecular weight of 281.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine is sourced from PubChem (CID 81038578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).