1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

C23H23N3O2S2 — CID 1141518

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C23H23N3O2S2/c1-15-9-16(2)21-17(10-15)11-18(22(27)25-21)13-26(14-20-6-4-8-30-20)23(29)24-12-19-5-3-7-28-19/h3-11H,12-14H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyKUAURIAPBWHSLL-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.88
Rot. Bonds6

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141518) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141518
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C23H23N3O2S2/c1-15-9-16(2)21-17(10-15)11-18(22(27)25-21)13-26(14-20-6-4-8-30-20)23(29)24-12-19-5-3-7-28-19/h3-11H,12-14H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyKUAURIAPBWHSLL-UHFFFAOYSA-N
XLogP4.88
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1141518) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is KUAURIAPBWHSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-15-9-16(2)21-17(10-15)11-18(22(27)25-21)13-26(14-20-6-4-8-30-20)23(29)24-12-19-5-3-7-28-19/h3-11H,12-14H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 437.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).