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

C25H30FN4OS+ — CID 6985700

IUPAC1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCC[NH+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C25H29FN4OS/c1-3-29-12-4-5-22(29)16-30(25(32)27-21-10-8-20(26)9-11-21)15-19-14-18-7-6-17(2)13-23(18)28-24(19)31/h6-11,13-14,22H,3-5,12,15-16H2,1-2H3,(H,27,32)(H,28,31)/p+1/t22-/m1/s1
InChIKeyIAOCUTNXIRNAQJ-JOCHJYFZSA-O
MW453.61 g/mol
LogP3.24
Rot. Bonds6

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

1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 6985700) has the molecular formula C25H30FN4OS+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID6985700
Molecular FormulaC25H30FN4OS+
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCC[NH+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C25H29FN4OS/c1-3-29-12-4-5-22(29)16-30(25(32)27-21-10-8-20(26)9-11-21)15-19-14-18-7-6-17(2)13-23(18)28-24(19)31/h6-11,13-14,22H,3-5,12,15-16H2,1-2H3,(H,27,32)(H,28,31)/p+1/t22-/m1/s1
InChIKeyIAOCUTNXIRNAQJ-JOCHJYFZSA-O
XLogP3.24
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 7141141
3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1133671
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 3185880
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138234
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
3-[(4-fluorophenyl)carbamoyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7141135
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134032
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133667

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 6985700) is 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CC[NH+]1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is IAOCUTNXIRNAQJ-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H29FN4OS/c1-3-29-12-4-5-22(29)16-30(25(32)27-21-10-8-20(26)9-11-21)15-19-14-18-7-6-17(2)13-23(18)28-24(19)31/h6-11,13-14,22H,3-5,12,15-16H2,1-2H3,(H,27,32)(H,28,31)/p+1/t22-/m1/s1.
What are the key properties of 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 453.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-3-(4-fluorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 6985700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).