[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate

C20H28N2O3S — CID 22074193

IUPAC[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=S)N1CCNCC1)O2
InChIInChI=1S/C20H28N2O3S/c1-12-13(2)18-16(14(3)17(12)24-15(4)23)6-7-20(5,25-18)19(26)22-10-8-21-9-11-22/h21H,6-11H2,1-5H3
InChIKeyMRNDELQMTBBRAG-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.85
Rot. Bonds2

About [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate

[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 22074193) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate
PubChem CID22074193
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=S)N1CCNCC1)O2
InChIInChI=1S/C20H28N2O3S/c1-12-13(2)18-16(14(3)17(12)24-15(4)23)6-7-20(5,25-18)19(26)22-10-8-21-9-11-22/h21H,6-11H2,1-5H3
InChIKeyMRNDELQMTBBRAG-UHFFFAOYSA-N
XLogP2.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate (CID 22074193) is [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(=S)N1CCNCC1)O2.
What is the InChIKey of [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is MRNDELQMTBBRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-12-13(2)18-16(14(3)17(12)24-15(4)23)6-7-20(5,25-18)19(26)22-10-8-21-9-11-22/h21H,6-11H2,1-5H3.
What are the key properties of [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate?
[2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 376.52 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7,8-tetramethyl-2-(piperazine-1-carbothioyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 22074193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).