3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine

C11H15ClN2O2S — CID 65378764

IUPAC3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine
SMILESNCC1(Nc2ccccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C11H15ClN2O2S/c12-9-3-1-2-4-10(9)14-11(7-13)5-6-17(15,16)8-11/h1-4,14H,5-8,13H2
InChIKeyAWFUHSJKFUUDLU-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.27
Rot. Bonds3

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

3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 65378764) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine
PubChem CID65378764
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine
SMILESNCC1(Nc2ccccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C11H15ClN2O2S/c12-9-3-1-2-4-10(9)14-11(7-13)5-6-17(15,16)8-11/h1-4,14H,5-8,13H2
InChIKeyAWFUHSJKFUUDLU-UHFFFAOYSA-N
XLogP1.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.27
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-chlorophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine (CID 65378764) is 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine is NCC1(Nc2ccccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is AWFUHSJKFUUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c12-9-3-1-2-4-10(9)14-11(7-13)5-6-17(15,16)8-11/h1-4,14H,5-8,13H2.
What are the key properties of 3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine?
3-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 274.77 g/mol, XLogP of 1.27, 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-chlorophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 65378764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).