1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea

C23H20N4O2S — CID 126004663

IUPAC1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3nc4cc5c(cc4nc3c2)OCCO5)cc1C
InChIInChI=1S/C23H20N4O2S/c1-13-3-4-15(9-14(13)2)24-23(30)25-16-5-6-17-18(10-16)27-20-12-22-21(11-19(20)26-17)28-7-8-29-22/h3-6,9-12H,7-8H2,1-2H3,(H2,24,25,30)
InChIKeyQAYZQRFRHNOMST-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.98
Rot. Bonds2

About 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea

1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea (PubChem CID 126004663) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea
PubChem CID126004663
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3nc4cc5c(cc4nc3c2)OCCO5)cc1C
InChIInChI=1S/C23H20N4O2S/c1-13-3-4-15(9-14(13)2)24-23(30)25-16-5-6-17-18(10-16)27-20-12-22-21(11-19(20)26-17)28-7-8-29-22/h3-6,9-12H,7-8H2,1-2H3,(H2,24,25,30)
InChIKeyQAYZQRFRHNOMST-UHFFFAOYSA-N
XLogP4.98
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea (CID 126004663) is 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc3nc4cc5c(cc4nc3c2)OCCO5)cc1C.
What is the InChIKey of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is QAYZQRFRHNOMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-13-3-4-15(9-14(13)2)24-23(30)25-16-5-6-17-18(10-16)27-20-12-22-21(11-19(20)26-17)28-7-8-29-22/h3-6,9-12H,7-8H2,1-2H3,(H2,24,25,30).
What are the key properties of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea?
1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 416.51 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 126004663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).