1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea

C18H21FN2OS — CID 41258105

IUPAC1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCSCc1ccccc1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2OS/c19-17-8-6-15(7-9-17)10-11-20-18(22)21-12-13-23-14-16-4-2-1-3-5-16/h1-9H,10-14H2,(H2,20,21,22)
InChIKeyMBDPBMPPCMQNCU-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.60
Rot. Bonds8

About 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea

1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 41258105) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID41258105
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC Name1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCSCc1ccccc1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H21FN2OS/c19-17-8-6-15(7-9-17)10-11-20-18(22)21-12-13-23-14-16-4-2-1-3-5-16/h1-9H,10-14H2,(H2,20,21,22)
InChIKeyMBDPBMPPCMQNCU-UHFFFAOYSA-N
XLogP3.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea (CID 41258105) is 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCSCc1ccccc1)NCCc1ccc(F)cc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is MBDPBMPPCMQNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c19-17-8-6-15(7-9-17)10-11-20-18(22)21-12-13-23-14-16-4-2-1-3-5-16/h1-9H,10-14H2,(H2,20,21,22).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea?
1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 332.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 41258105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).