4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine

C17H20N2O2S — CID 2941432

IUPAC4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine
SMILESO=S1(=O)CC(NCc2ccccc2)C(Nc2ccccc2)C1
InChIInChI=1S/C17H20N2O2S/c20-22(21)12-16(18-11-14-7-3-1-4-8-14)17(13-22)19-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2
InChIKeyQSGJWXJYQPHOAM-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.05
Rot. Bonds5

About 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine

4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine (PubChem CID 2941432) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine
PubChem CID2941432
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine
SMILESO=S1(=O)CC(NCc2ccccc2)C(Nc2ccccc2)C1
InChIInChI=1S/C17H20N2O2S/c20-22(21)12-16(18-11-14-7-3-1-4-8-14)17(13-22)19-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2
InChIKeyQSGJWXJYQPHOAM-UHFFFAOYSA-N
XLogP2.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
The IUPAC name of 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine (CID 2941432) is 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine.
What is the SMILES notation for 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
The canonical SMILES for 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine is O=S1(=O)CC(NCc2ccccc2)C(Nc2ccccc2)C1.
What is the InChIKey of 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
The InChIKey is QSGJWXJYQPHOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-22(21)12-16(18-11-14-7-3-1-4-8-14)17(13-22)19-15-9-5-2-6-10-15/h1-10,16-19H,11-13H2.
What are the key properties of 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine?
4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine has a molecular weight of 316.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-1,1-dioxo-3-N-phenylthiolane-3,4-diamine is sourced from PubChem (CID 2941432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).