1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

C19H19Cl2FN2O2S — CID 78893729

IUPAC1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1)Nc1ccccc1SCC1CC1(Cl)Cl
InChIInChI=1S/C19H19Cl2FN2O2S/c20-19(21)9-13(19)11-27-17-4-2-1-3-15(17)24-18(26)23-10-16(25)12-5-7-14(22)8-6-12/h1-8,13,16,25H,9-11H2,(H2,23,24,26)
InChIKeySXMUKUDXWLOUIE-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.97
Rot. Bonds7

About 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea

1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (PubChem CID 78893729) has the molecular formula C19H19Cl2FN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
PubChem CID78893729
Molecular FormulaC19H19Cl2FN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.05
IUPAC Name1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1ccc(F)cc1)Nc1ccccc1SCC1CC1(Cl)Cl
InChIInChI=1S/C19H19Cl2FN2O2S/c20-19(21)9-13(19)11-27-17-4-2-1-3-15(17)24-18(26)23-10-16(25)12-5-7-14(22)8-6-12/h1-8,13,16,25H,9-11H2,(H2,23,24,26)
InChIKeySXMUKUDXWLOUIE-UHFFFAOYSA-N
XLogP4.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110890317
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-methylsulfanylphenyl)urea
CID 110890570
1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 78893750
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 60543304
1-(2,5-dichlorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 52591003
1-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 75876358
1-(2,6-difluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110890491
N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
CID 99849859
1-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71803918
1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110891386
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110896199

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea (CID 78893729) is 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is O=C(NCC(O)c1ccc(F)cc1)Nc1ccccc1SCC1CC1(Cl)Cl.
What is the InChIKey of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
The InChIKey is SXMUKUDXWLOUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O2S/c20-19(21)9-13(19)11-27-17-4-2-1-3-15(17)24-18(26)23-10-16(25)12-5-7-14(22)8-6-12/h1-8,13,16,25H,9-11H2,(H2,23,24,26).
What are the key properties of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea?
1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea has a molecular weight of 429.34 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 78893729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).