3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C25H29N3O2S — CID 3176969

IUPAC3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C25H29N3O2S/c1-3-18-7-4-5-9-22(18)27-25(31)28(16-21-8-6-12-30-21)15-20-14-19-11-10-17(2)13-23(19)26-24(20)29/h4-5,7,9-11,13-14,21H,3,6,8,12,15-16H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyVWOMIUIFETXUPH-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.78
Rot. Bonds6

About 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3176969) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3176969
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C25H29N3O2S/c1-3-18-7-4-5-9-22(18)27-25(31)28(16-21-8-6-12-30-21)15-20-14-19-11-10-17(2)13-23(19)26-24(20)29/h4-5,7,9-11,13-14,21H,3,6,8,12,15-16H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyVWOMIUIFETXUPH-UHFFFAOYSA-N
XLogP4.78
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1149513
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551009
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1077957
3-(4-methylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3175761
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 3176969) is 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC1CCCO1.
What is the InChIKey of 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VWOMIUIFETXUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-3-18-7-4-5-9-22(18)27-25(31)28(16-21-8-6-12-30-21)15-20-14-19-11-10-17(2)13-23(19)26-24(20)29/h4-5,7,9-11,13-14,21H,3,6,8,12,15-16H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 435.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3176969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).