1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea

C26H23N3O3S — CID 1146285

IUPAC1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)Nc1ccccc1)OCCO3
InChIInChI=1S/C26H23N3O3S/c30-25-20(13-19-14-23-24(15-22(19)28-25)32-12-11-31-23)17-29(16-18-7-3-1-4-8-18)26(33)27-21-9-5-2-6-10-21/h1-10,13-15H,11-12,16-17H2,(H,27,33)(H,28,30)
InChIKeyWGBMGIJRGRNJAP-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.70
Rot. Bonds5

About 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea

1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea (PubChem CID 1146285) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
PubChem CID1146285
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)Nc1ccccc1)OCCO3
InChIInChI=1S/C26H23N3O3S/c30-25-20(13-19-14-23-24(15-22(19)28-25)32-12-11-31-23)17-29(16-18-7-3-1-4-8-18)26(33)27-21-9-5-2-6-10-21/h1-10,13-15H,11-12,16-17H2,(H,27,33)(H,28,30)
InChIKeyWGBMGIJRGRNJAP-UHFFFAOYSA-N
XLogP4.70
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146419
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175585
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1146582
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568
methyl 2-[[benzyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]benzoate
CID 3175583
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1138001
3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176133
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175821
1-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146558

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea (CID 1146285) is 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)Nc1ccccc1)OCCO3.
What is the InChIKey of 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea?
The InChIKey is WGBMGIJRGRNJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-25-20(13-19-14-23-24(15-22(19)28-25)32-12-11-31-23)17-29(16-18-7-3-1-4-8-18)26(33)27-21-9-5-2-6-10-21/h1-10,13-15H,11-12,16-17H2,(H,27,33)(H,28,30).
What are the key properties of 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea?
1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea has a molecular weight of 457.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 1146285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).