1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C25H28FN3O2S — CID 1134307

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C
InChIInChI=1S/C25H28FN3O2S/c1-16-5-8-19-12-20(24(30)28-23(19)17(16)2)15-29(14-18-6-9-21(26)10-7-18)25(32)27-13-22-4-3-11-31-22/h5-10,12,22H,3-4,11,13-15H2,1-2H3,(H,27,32)(H,28,30)/t22-/m1/s1
InChIKeyJASFYQZWQUNUSL-JOCHJYFZSA-N
MW453.58 g/mol
LogP4.34
Rot. Bonds6

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1134307) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1134307
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C
InChIInChI=1S/C25H28FN3O2S/c1-16-5-8-19-12-20(24(30)28-23(19)17(16)2)15-29(14-18-6-9-21(26)10-7-18)25(32)27-13-22-4-3-11-31-22/h5-10,12,22H,3-4,11,13-15H2,1-2H3,(H,27,32)(H,28,30)/t22-/m1/s1
InChIKeyJASFYQZWQUNUSL-JOCHJYFZSA-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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3171833
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1175194
1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175214
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]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175255
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108346
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-phenylethyl)thiourea
CID 3171154
N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 857193
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1134307) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JASFYQZWQUNUSL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-16-5-8-19-12-20(24(30)28-23(19)17(16)2)15-29(14-18-6-9-21(26)10-7-18)25(32)27-13-22-4-3-11-31-22/h5-10,12,22H,3-4,11,13-15H2,1-2H3,(H,27,32)(H,28,30)/t22-/m1/s1.
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1134307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).