[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate

C28H30N2O2S2 — CID 59097442

IUPAC[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate
SMILESCCC(=O)OC1=CC(=C2CN(c3ccccc3)C(=S)N(c3ccccc3)C2)C=C(C(C)(C)C)S1
InChIInChI=1S/C28H30N2O2S2/c1-5-25(31)32-26-17-20(16-24(34-26)28(2,3)4)21-18-29(22-12-8-6-9-13-22)27(33)30(19-21)23-14-10-7-11-15-23/h6-17H,5,18-19H2,1-4H3
InChIKeyKERUDHZFLBLIMY-UHFFFAOYSA-N
MW490.69 g/mol
LogP7.07
Rot. Bonds4

About [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate

[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate (PubChem CID 59097442) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate.

Molecular Properties

Compound Name[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate
PubChem CID59097442
Molecular FormulaC28H30N2O2S2
Molecular Weight490.69 g/mol
Exact Mass490.17
IUPAC Name[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate
SMILESCCC(=O)OC1=CC(=C2CN(c3ccccc3)C(=S)N(c3ccccc3)C2)C=C(C(C)(C)C)S1
InChIInChI=1S/C28H30N2O2S2/c1-5-25(31)32-26-17-20(16-24(34-26)28(2,3)4)21-18-29(22-12-8-6-9-13-22)27(33)30(19-21)23-14-10-7-11-15-23/h6-17H,5,18-19H2,1-4H3
InChIKeyKERUDHZFLBLIMY-UHFFFAOYSA-N
XLogP7.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 20727600
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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate?
The IUPAC name of [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate (CID 59097442) is [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate.
What is the SMILES notation for [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate?
The canonical SMILES for [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate is CCC(=O)OC1=CC(=C2CN(c3ccccc3)C(=S)N(c3ccccc3)C2)C=C(C(C)(C)C)S1.
What is the InChIKey of [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate?
The InChIKey is KERUDHZFLBLIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S2/c1-5-25(31)32-26-17-20(16-24(34-26)28(2,3)4)21-18-29(22-12-8-6-9-13-22)27(33)30(19-21)23-14-10-7-11-15-23/h6-17H,5,18-19H2,1-4H3.
What are the key properties of [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate?
[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate has a molecular weight of 490.69 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate is sourced from PubChem (CID 59097442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).