1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H24N4O2S — CID 2984459

IUPAC1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccccc2)C(=O)C1(CCc1ccncc1)CCc1ccncc1
InChIInChI=1S/C25H24N4O2S/c30-22-25(12-6-19-8-14-26-15-9-19,13-7-20-10-16-27-17-11-20)23(31)29(24(32)28-22)18-21-4-2-1-3-5-21/h1-5,8-11,14-17H,6-7,12-13,18H2,(H,28,30,32)
InChIKeyRZQSOBSPTUVOOB-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.47
Rot. Bonds8

About 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2984459) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2984459
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccccc2)C(=O)C1(CCc1ccncc1)CCc1ccncc1
InChIInChI=1S/C25H24N4O2S/c30-22-25(12-6-19-8-14-26-15-9-19,13-7-20-10-16-27-17-11-20)23(31)29(24(32)28-22)18-21-4-2-1-3-5-21/h1-5,8-11,14-17H,6-7,12-13,18H2,(H,28,30,32)
InChIKeyRZQSOBSPTUVOOB-UHFFFAOYSA-N
XLogP3.47
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2984459) is 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(Cc2ccccc2)C(=O)C1(CCc1ccncc1)CCc1ccncc1.
What is the InChIKey of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RZQSOBSPTUVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c30-22-25(12-6-19-8-14-26-15-9-19,13-7-20-10-16-27-17-11-20)23(31)29(24(32)28-22)18-21-4-2-1-3-5-21/h1-5,8-11,14-17H,6-7,12-13,18H2,(H,28,30,32).
What are the key properties of 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 444.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,5-bis(2-pyridin-4-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2984459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).