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

C25H25N3OS2 — CID 1375180

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1
InChIInChI=1S/C25H25N3OS2/c1-16-6-4-7-21(12-16)26-25(30)28(15-22-8-5-9-31-22)14-20-13-19-11-17(2)10-18(3)23(19)27-24(20)29/h4-13H,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVQFBOROBJWIWMI-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.91
Rot. Bonds5

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

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1375180) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1375180
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1
InChIInChI=1S/C25H25N3OS2/c1-16-6-4-7-21(12-16)26-25(30)28(15-22-8-5-9-31-22)14-20-13-19-11-17(2)10-18(3)23(19)27-24(20)29/h4-13H,14-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyVQFBOROBJWIWMI-UHFFFAOYSA-N
XLogP5.91
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1375180) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cccc(NC(=S)N(Cc2cccs2)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]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is VQFBOROBJWIWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-16-6-4-7-21(12-16)26-25(30)28(15-22-8-5-9-31-22)14-20-13-19-11-17(2)10-18(3)23(19)27-24(20)29/h4-13H,14-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 447.63 g/mol, XLogP of 5.91, 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]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1375180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).