1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea

C23H23N3O3S — CID 1157186

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea
SMILESCc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C23H23N3O3S/c1-15-9-16(2)20-11-17(22(27)25-21(20)10-15)13-26(14-19-6-4-8-29-19)23(30)24-12-18-5-3-7-28-18/h3-11H,12-14H2,1-2H3,(H,24,30)(H,25,27)
InChIKeyKOIACENXBYPJNH-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.41
Rot. Bonds6

About 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea (PubChem CID 1157186) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea
PubChem CID1157186
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea
SMILESCc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C23H23N3O3S/c1-15-9-16(2)20-11-17(22(27)25-21(20)10-15)13-26(14-19-6-4-8-29-19)23(30)24-12-18-5-3-7-28-18/h3-11H,12-14H2,1-2H3,(H,24,30)(H,25,27)
InChIKeyKOIACENXBYPJNH-UHFFFAOYSA-N
XLogP4.41
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.41
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-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3169911
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
CID 3174093
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1140405
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1174884
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
CID 3169928
1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1175164
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141828
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849

Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea (CID 1157186) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea is Cc1cc(C)c2cc(CN(Cc3ccco3)C(=S)NCc3ccco3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea?
The InChIKey is KOIACENXBYPJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-9-16(2)20-11-17(22(27)25-21(20)10-15)13-26(14-19-6-4-8-29-19)23(30)24-12-18-5-3-7-28-18/h3-11H,12-14H2,1-2H3,(H,24,30)(H,25,27).
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea has a molecular weight of 421.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1157186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).