1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea

C18H23Cl2N3O2S — CID 78893750

IUPAC1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
SMILESO=C(NCC(=O)N1CCCCC1)Nc1ccccc1SCC1CC1(Cl)Cl
InChIInChI=1S/C18H23Cl2N3O2S/c19-18(20)10-13(18)12-26-15-7-3-2-6-14(15)22-17(25)21-11-16(24)23-8-4-1-5-9-23/h2-3,6-7,13H,1,4-5,8-12H2,(H2,21,22,25)
InChIKeyFVGULGYORJSAGB-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.11
Rot. Bonds6

About 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea

1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea (PubChem CID 78893750) has the molecular formula C18H23Cl2N3O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
PubChem CID78893750
Molecular FormulaC18H23Cl2N3O2S
Molecular Weight416.37 g/mol
Exact Mass415.09
IUPAC Name1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea
SMILESO=C(NCC(=O)N1CCCCC1)Nc1ccccc1SCC1CC1(Cl)Cl
InChIInChI=1S/C18H23Cl2N3O2S/c19-18(20)10-13(18)12-26-15-7-3-2-6-14(15)22-17(25)21-11-16(24)23-8-4-1-5-9-23/h2-3,6-7,13H,1,4-5,8-12H2,(H2,21,22,25)
InChIKeyFVGULGYORJSAGB-UHFFFAOYSA-N
XLogP4.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 78893729
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
N-[2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]phenyl]-4-(methylamino)butanamide
CID 99849859
2-(2-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 110712323
1-[2-[(S)-methylsulfinyl]phenyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 96522754
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
3-amino-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-phenylpropanamide
CID 115738074
1-(azepan-1-yl)-2-[2-(dimethylamino)anilino]ethanone
CID 106759777
2-(2-aminophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 115597732
1-(1,3-benzothiazol-2-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 47018268
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
1-(2-cyano-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 78894519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea (CID 78893750) is 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea is O=C(NCC(=O)N1CCCCC1)Nc1ccccc1SCC1CC1(Cl)Cl.
What is the InChIKey of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
The InChIKey is FVGULGYORJSAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2S/c19-18(20)10-13(18)12-26-15-7-3-2-6-14(15)22-17(25)21-11-16(24)23-8-4-1-5-9-23/h2-3,6-7,13H,1,4-5,8-12H2,(H2,21,22,25).
What are the key properties of 1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea?
1-[2-[(2,2-dichlorocyclopropyl)methylsulfanyl]phenyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea has a molecular weight of 416.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 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-oxo-2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 78893750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).