1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C28H27N3O5S — CID 1149944

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C28H27N3O5S/c1-33-24-12-20-11-21(27(32)30-22(20)13-25(24)34-2)16-31(28(37)29-14-18-6-4-3-5-7-18)15-19-8-9-23-26(10-19)36-17-35-23/h3-13H,14-17H2,1-2H3,(H,29,37)(H,30,32)
InChIKeyMPRUIKXCKAWTCE-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.35
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1149944) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1149944
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C28H27N3O5S/c1-33-24-12-20-11-21(27(32)30-22(20)13-25(24)34-2)16-31(28(37)29-14-18-6-4-3-5-7-18)15-19-8-9-23-26(10-19)36-17-35-23/h3-13H,14-17H2,1-2H3,(H,29,37)(H,30,32)
InChIKeyMPRUIKXCKAWTCE-UHFFFAOYSA-N
XLogP4.35
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177196
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175821
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]urea
CID 1437384
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
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
3-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1375324
3-benzyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176009

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1149944) is 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is MPRUIKXCKAWTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-33-24-12-20-11-21(27(32)30-22(20)13-25(24)34-2)16-31(28(37)29-14-18-6-4-3-5-7-18)15-19-8-9-23-26(10-19)36-17-35-23/h3-13H,14-17H2,1-2H3,(H,29,37)(H,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 517.61 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1149944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).