1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea

C27H26FN3OS — CID 3171320

IUPAC1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC(C)c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H26FN3OS/c1-18-8-11-22-15-23(26(32)30-25(22)14-18)17-31(16-20-9-12-24(28)13-10-20)27(33)29-19(2)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyHLGINKKSEQWDMZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.61
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea

1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3171320) has the molecular formula C27H26FN3OS and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID3171320
Molecular FormulaC27H26FN3OS
Molecular Weight459.59 g/mol
Exact Mass459.18
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC(C)c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H26FN3OS/c1-18-8-11-22-15-23(26(32)30-25(22)14-18)17-31(16-20-9-12-24(28)13-10-20)27(33)29-19(2)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyHLGINKKSEQWDMZ-UHFFFAOYSA-N
XLogP5.61
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40595015
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1141326
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40605362
1-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40611913
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1146535
1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1141067
1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176010
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1149946
3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3176963
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(1-phenylethyl)thiourea
CID 3170315
1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3176295
1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140358

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3171320) is 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea is Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC(C)c3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The InChIKey is HLGINKKSEQWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3OS/c1-18-8-11-22-15-23(26(32)30-25(22)14-18)17-31(16-20-9-12-24(28)13-10-20)27(33)29-19(2)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea has a molecular weight of 459.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3171320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).