5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H19N5O4S2 — CID 3131532

IUPAC5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C26H19N5O4S2/c32-21-19(23(34)30(25(36)28-21)16-7-3-1-4-8-16)18(15-11-13-27-14-12-15)20-22(33)29-26(37)31(24(20)35)17-9-5-2-6-10-17/h1-14,18-20H,(H,28,32,36)(H,29,33,37)
InChIKeySFTHIVFUILROAK-UHFFFAOYSA-N
MW529.60 g/mol
LogP2.29
Rot. Bonds5

About 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3131532) has the molecular formula C26H19N5O4S2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3131532
Molecular FormulaC26H19N5O4S2
Molecular Weight529.60 g/mol
Exact Mass529.09
IUPAC Name5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C26H19N5O4S2/c32-21-19(23(34)30(25(36)28-21)16-7-3-1-4-8-16)18(15-11-13-27-14-12-15)20-22(33)29-26(37)31(24(20)35)17-9-5-2-6-10-17/h1-14,18-20H,(H,28,32,36)(H,29,33,37)
InChIKeySFTHIVFUILROAK-UHFFFAOYSA-N
XLogP2.29
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3131532) is 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2)C(=O)C1C(c1ccncc1)C1C(=O)NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SFTHIVFUILROAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4S2/c32-21-19(23(34)30(25(36)28-21)16-7-3-1-4-8-16)18(15-11-13-27-14-12-15)20-22(33)29-26(37)31(24(20)35)17-9-5-2-6-10-17/h1-14,18-20H,(H,28,32,36)(H,29,33,37).
What are the key properties of 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 529.60 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl)-pyridin-4-ylmethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3131532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).