1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C25H28FN3O2S — CID 1134254

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C25H28FN3O2S/c1-2-17-7-10-23-19(12-17)13-20(24(30)28-23)16-29(15-18-5-8-21(26)9-6-18)25(32)27-14-22-4-3-11-31-22/h5-10,12-13,22H,2-4,11,14-16H2,1H3,(H,27,32)(H,28,30)/t22-/m0/s1
InChIKeyQPZJBZCDQXSUEJ-QFIPXVFZSA-N
MW453.58 g/mol
LogP4.29
Rot. Bonds7

About 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1134254) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1134254
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C25H28FN3O2S/c1-2-17-7-10-23-19(12-17)13-20(24(30)28-23)16-29(15-18-5-8-21(26)9-6-18)25(32)27-14-22-4-3-11-31-22/h5-10,12-13,22H,2-4,11,14-16H2,1H3,(H,27,32)(H,28,30)/t22-/m0/s1
InChIKeyQPZJBZCDQXSUEJ-QFIPXVFZSA-N
XLogP4.29
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.29
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-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108189
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-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169391
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1169392
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172235
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133667
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3171833

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1134254) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is QPZJBZCDQXSUEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-2-17-7-10-23-19(12-17)13-20(24(30)28-23)16-29(15-18-5-8-21(26)9-6-18)25(32)27-14-22-4-3-11-31-22/h5-10,12-13,22H,2-4,11,14-16H2,1H3,(H,27,32)(H,28,30)/t22-/m0/s1.
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 453.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1134254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).