[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate

C22H25N5OS4 — CID 73389033

IUPAC[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1c(-c2ccccc2)nn2ncccc12
InChIInChI=1S/C22H25N5OS4/c1-25(2)21(29)31-13-16(14-32-22(30)26(3)4)20(28)18-17-11-8-12-23-27(17)24-19(18)15-9-6-5-7-10-15/h5-12,16H,13-14H2,1-4H3
InChIKeyAFTUQUGEZOSVMJ-UHFFFAOYSA-N
MW503.74 g/mol
LogP4.35
Rot. Bonds7

About [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate

[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate (PubChem CID 73389033) has the molecular formula C22H25N5OS4 and a molecular weight of 503.74 g/mol. Its IUPAC name is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate
PubChem CID73389033
Molecular FormulaC22H25N5OS4
Molecular Weight503.74 g/mol
Exact Mass503.09
IUPAC Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1c(-c2ccccc2)nn2ncccc12
InChIInChI=1S/C22H25N5OS4/c1-25(2)21(29)31-13-16(14-32-22(30)26(3)4)20(28)18-17-11-8-12-23-27(17)24-19(18)15-9-6-5-7-10-15/h5-12,16H,13-14H2,1-4H3
InChIKeyAFTUQUGEZOSVMJ-UHFFFAOYSA-N
XLogP4.35
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate (CID 73389033) is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1c(-c2ccccc2)nn2ncccc12.
What is the InChIKey of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate?
The InChIKey is AFTUQUGEZOSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS4/c1-25(2)21(29)31-13-16(14-32-22(30)26(3)4)20(28)18-17-11-8-12-23-27(17)24-19(18)15-9-6-5-7-10-15/h5-12,16H,13-14H2,1-4H3.
What are the key properties of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate?
[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate has a molecular weight of 503.74 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73389033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).