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

C25H25N3O2S — CID 1375191

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1
InChIInChI=1S/C25H25N3O2S/c1-16-6-4-7-21(12-16)26-25(31)28(15-22-8-5-9-30-22)14-20-13-19-11-17(2)10-18(3)23(19)27-24(20)29/h4-13H,14-15H2,1-3H3,(H,26,31)(H,27,29)
InChIKeyGEYGEJRLMBKWTM-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.45
Rot. Bonds5

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

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea (PubChem CID 1375191) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
PubChem CID1375191
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1
InChIInChI=1S/C25H25N3O2S/c1-16-6-4-7-21(12-16)26-25(31)28(15-22-8-5-9-30-22)14-20-13-19-11-17(2)10-18(3)23(19)27-24(20)29/h4-13H,14-15H2,1-3H3,(H,26,31)(H,27,29)
InChIKeyGEYGEJRLMBKWTM-UHFFFAOYSA-N
XLogP5.45
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea
CID 3174093
3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
CID 7108454
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141828
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea
CID 1136688
3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172724
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
1-(furan-2-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175585
1-(furan-2-ylmethyl)-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1459288
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea
CID 1157186
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
CID 3173997
3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171360

Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea (CID 1375191) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(Cc2ccco2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea?
The InChIKey is GEYGEJRLMBKWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16-6-4-7-21(12-16)26-25(31)28(15-22-8-5-9-30-22)14-20-13-19-11-17(2)10-18(3)23(19)27-24(20)29/h4-13H,14-15H2,1-3H3,(H,26,31)(H,27,29).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea has a molecular weight of 431.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1375191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).