1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea

C24H32FN3O2S — CID 95788925

IUPAC1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
SMILESCc1cc(N2CCSCC2)ccc1NC(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O2S/c1-17(2)15-28(16-23(29)19-4-6-20(25)7-5-19)24(30)26-22-9-8-21(14-18(22)3)27-10-12-31-13-11-27/h4-9,14,17,23,29H,10-13,15-16H2,1-3H3,(H,26,30)/t23-/m1/s1
InChIKeyMKWBLQYWZHCWDK-HSZRJFAPSA-N
MW445.60 g/mol
LogP4.91
Rot. Bonds7

About 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea

1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea (PubChem CID 95788925) has the molecular formula C24H32FN3O2S and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
PubChem CID95788925
Molecular FormulaC24H32FN3O2S
Molecular Weight445.60 g/mol
Exact Mass445.22
IUPAC Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
SMILESCc1cc(N2CCSCC2)ccc1NC(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C24H32FN3O2S/c1-17(2)15-28(16-23(29)19-4-6-20(25)7-5-19)24(30)26-22-9-8-21(14-18(22)3)27-10-12-31-13-11-27/h4-9,14,17,23,29H,10-13,15-16H2,1-3H3,(H,26,30)/t23-/m1/s1
InChIKeyMKWBLQYWZHCWDK-HSZRJFAPSA-N
XLogP4.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)acetamide
CID 49365274
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 95772319
2-(4-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 26070733
1-ethyl-1-(2-hydroxyethyl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 110890877
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea
CID 49471359
2-(4-fluorophenoxy)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18082370
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,4-dimethyl-N-(2-methylpropyl)-1,3-oxazole-5-carboxamide
CID 71968911
1-[2-(4-fluorophenyl)ethyl]-3-(2-methyl-4-morpholin-4-ylphenyl)urea
CID 34692095
4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 50875792
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431310

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea (CID 95788925) is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea is Cc1cc(N2CCSCC2)ccc1NC(=O)N(CC(C)C)C[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
The InChIKey is MKWBLQYWZHCWDK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32FN3O2S/c1-17(2)15-28(16-23(29)19-4-6-20(25)7-5-19)24(30)26-22-9-8-21(14-18(22)3)27-10-12-31-13-11-27/h4-9,14,17,23,29H,10-13,15-16H2,1-3H3,(H,26,30)/t23-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea?
1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea has a molecular weight of 445.60 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)-3-(2-methyl-4-thiomorpholin-4-ylphenyl)urea is sourced from PubChem (CID 95788925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).