1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea

C25H25N3OS2 — CID 3173954

IUPAC1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC(C)c3ccccc3)cc2c1
InChIInChI=1S/C25H25N3OS2/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-31-22)25(30)26-18(2)19-7-4-3-5-8-19/h3-14,18H,15-16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyJRVSRQFBILPVCS-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.54
Rot. Bonds6

About 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3173954) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3173954
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC(C)c3ccccc3)cc2c1
InChIInChI=1S/C25H25N3OS2/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-31-22)25(30)26-18(2)19-7-4-3-5-8-19/h3-14,18H,15-16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyJRVSRQFBILPVCS-UHFFFAOYSA-N
XLogP5.54
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.54
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-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 3173954) is 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC(C)c3ccccc3)cc2c1.
What is the InChIKey of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JRVSRQFBILPVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-31-22)25(30)26-18(2)19-7-4-3-5-8-19/h3-14,18H,15-16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 447.63 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3173954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).