1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C25H28FN3O2S — CID 3171833

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC3CCCO3)cc12
InChIInChI=1S/C25H28FN3O2S/c1-16-5-6-17(2)23-22(16)12-19(24(30)28-23)15-29(14-18-7-9-20(26)10-8-18)25(32)27-13-21-4-3-11-31-21/h5-10,12,21H,3-4,11,13-15H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyOMNLCBYMKAZHKT-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.34
Rot. Bonds6

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3171833) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3171833
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC3CCCO3)cc12
InChIInChI=1S/C25H28FN3O2S/c1-16-5-6-17(2)23-22(16)12-19(24(30)28-23)15-29(14-18-7-9-20(26)10-8-18)25(32)27-13-21-4-3-11-31-21/h5-10,12,21H,3-4,11,13-15H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyOMNLCBYMKAZHKT-UHFFFAOYSA-N
XLogP4.34
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.34
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]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1134307
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171721
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136754
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171793
1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176226
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172235
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462806
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1175194
3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
CID 1138217
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1136768

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3171833) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC3CCCO3)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is OMNLCBYMKAZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-16-5-6-17(2)23-22(16)12-19(24(30)28-23)15-29(14-18-7-9-20(26)10-8-18)25(32)27-13-21-4-3-11-31-21/h5-10,12,21H,3-4,11,13-15H2,1-2H3,(H,27,32)(H,28,30).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 453.58 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3171833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).