3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine

C12H17BrN2O2S — CID 82757178

IUPAC3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(Br)c(NC2(CN)CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H17BrN2O2S/c1-9-2-3-10(13)11(6-9)15-12(7-14)4-5-18(16,17)8-12/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyMJTCDEJZYLYUHE-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.69
Rot. Bonds3

About 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine

3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 82757178) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
PubChem CID82757178
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1ccc(Br)c(NC2(CN)CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H17BrN2O2S/c1-9-2-3-10(13)11(6-9)15-12(7-14)4-5-18(16,17)8-12/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyMJTCDEJZYLYUHE-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine (CID 82757178) is 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine is Cc1ccc(Br)c(NC2(CN)CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is MJTCDEJZYLYUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-9-2-3-10(13)11(6-9)15-12(7-14)4-5-18(16,17)8-12/h2-3,6,15H,4-5,7-8,14H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine?
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 333.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 82757178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).