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

C19H20N4O2S — CID 126001249

IUPAC1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)23-18(26)20-11-4-5-12-13(8-11)22-15-10-17-16(9-14(15)21-12)24-6-7-25-17/h4-5,8-10H,6-7H2,1-3H3,(H2,20,23,26)
InChIKeyIFAOIRJBXNPNPK-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.64
Rot. Bonds1

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

1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea (PubChem CID 126001249) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
PubChem CID126001249
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)23-18(26)20-11-4-5-12-13(8-11)22-15-10-17-16(9-14(15)21-12)24-6-7-25-17/h4-5,8-10H,6-7H2,1-3H3,(H2,20,23,26)
InChIKeyIFAOIRJBXNPNPK-UHFFFAOYSA-N
XLogP3.64
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.64
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-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea (CID 126001249) is 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea is CC(C)(C)NC(=S)Nc1ccc2nc3cc4c(cc3nc2c1)OCCO4.
What is the InChIKey of 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
The InChIKey is IFAOIRJBXNPNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2,3)23-18(26)20-11-4-5-12-13(8-11)22-15-10-17-16(9-14(15)21-12)24-6-7-25-17/h4-5,8-10H,6-7H2,1-3H3,(H2,20,23,26).
What are the key properties of 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea?
1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea has a molecular weight of 368.46 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea is sourced from PubChem (CID 126001249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).