3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C26H30N4O4S — CID 1146420

IUPAC3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-2-4-21(5-3-18)27-26(35)30(7-6-29-8-10-32-11-9-29)17-20-14-19-15-23-24(34-13-12-33-23)16-22(19)28-25(20)31/h2-5,14-16H,6-13,17H2,1H3,(H,27,35)(H,28,31)
InChIKeyGVVBIYWKUFTTPP-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.14
Rot. Bonds6

About 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 1146420) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID1146420
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-2-4-21(5-3-18)27-26(35)30(7-6-29-8-10-32-11-9-29)17-20-14-19-15-23-24(34-13-12-33-23)16-22(19)28-25(20)31/h2-5,14-16H,6-13,17H2,1H3,(H,27,35)(H,28,31)
InChIKeyGVVBIYWKUFTTPP-UHFFFAOYSA-N
XLogP3.14
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The IUPAC name of 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 1146420) is 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The canonical SMILES for 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is GVVBIYWKUFTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-2-4-21(5-3-18)27-26(35)30(7-6-29-8-10-32-11-9-29)17-20-14-19-15-23-24(34-13-12-33-23)16-22(19)28-25(20)31/h2-5,14-16H,6-13,17H2,1H3,(H,27,35)(H,28,31).
What are the key properties of 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 494.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 1146420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).