4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine

C17H19ClN2O2S — CID 3245919

IUPAC4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine
SMILESO=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H19ClN2O2S/c18-14-6-8-15(9-7-14)20-17-12-23(21,22)11-16(17)19-10-13-4-2-1-3-5-13/h1-9,16-17,19-20H,10-12H2
InChIKeyUIVOXURRYWHGRC-UHFFFAOYSA-N
MW350.87 g/mol
LogP2.71
Rot. Bonds5

About 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine

4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine (PubChem CID 3245919) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine
PubChem CID3245919
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine
SMILESO=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H19ClN2O2S/c18-14-6-8-15(9-7-14)20-17-12-23(21,22)11-16(17)19-10-13-4-2-1-3-5-13/h1-9,16-17,19-20H,10-12H2
InChIKeyUIVOXURRYWHGRC-UHFFFAOYSA-N
XLogP2.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine?
The IUPAC name of 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine (CID 3245919) is 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine.
What is the SMILES notation for 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine?
The canonical SMILES for 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine is O=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine?
The InChIKey is UIVOXURRYWHGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c18-14-6-8-15(9-7-14)20-17-12-23(21,22)11-16(17)19-10-13-4-2-1-3-5-13/h1-9,16-17,19-20H,10-12H2.
What are the key properties of 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine?
4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine has a molecular weight of 350.87 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-3-N-(4-chlorophenyl)-1,1-dioxothiolane-3,4-diamine is sourced from PubChem (CID 3245919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).