5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H23BrN4O4S — CID 11168326

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C22H23BrN4O4S/c23-16-3-7-18(8-4-16)31-17-5-1-15(2-6-17)22(19(29)24-21(32)25-20(22)30)27-11-9-26(10-12-27)13-14-28/h1-8,28H,9-14H2,(H2,24,25,29,30,32)
InChIKeyURXHOHGQEBFJOX-UHFFFAOYSA-N
MW519.42 g/mol
LogP1.58
Rot. Bonds6

About 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 11168326) has the molecular formula C22H23BrN4O4S and a molecular weight of 519.42 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID11168326
Molecular FormulaC22H23BrN4O4S
Molecular Weight519.42 g/mol
Exact Mass518.06
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C22H23BrN4O4S/c23-16-3-7-18(8-4-16)31-17-5-1-15(2-6-17)22(19(29)24-21(32)25-20(22)30)27-11-9-26(10-12-27)13-14-28/h1-8,28H,9-14H2,(H2,24,25,29,30,32)
InChIKeyURXHOHGQEBFJOX-UHFFFAOYSA-N
XLogP1.58
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
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-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 11168326) is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCN(CCO)CC1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is URXHOHGQEBFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4S/c23-16-3-7-18(8-4-16)31-17-5-1-15(2-6-17)22(19(29)24-21(32)25-20(22)30)27-11-9-26(10-12-27)13-14-28/h1-8,28H,9-14H2,(H2,24,25,29,30,32).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 519.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 11168326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).