1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C25H25N3O3S2 — CID 1149957

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H25N3O3S2/c1-16-6-8-19(9-7-16)26-25(32)28(15-20-5-4-10-33-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyIUCODZNEZITBNW-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.31
Rot. Bonds7

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1149957) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1149957
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H25N3O3S2/c1-16-6-8-19(9-7-16)26-25(32)28(15-20-5-4-10-33-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyIUCODZNEZITBNW-UHFFFAOYSA-N
XLogP5.31
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1149957) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1cc2cc(CN(Cc3cccs3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is IUCODZNEZITBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16-6-8-19(9-7-16)26-25(32)28(15-20-5-4-10-33-20)14-18-11-17-12-22(30-2)23(31-3)13-21(17)27-24(18)29/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,29).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 479.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1149957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).