1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea

C16H24N2O2S — CID 86265250

IUPAC1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCSC1CCOCC1)NCCc1ccccc1
InChIInChI=1S/C16H24N2O2S/c19-16(17-9-6-14-4-2-1-3-5-14)18-10-13-21-15-7-11-20-12-8-15/h1-5,15H,6-13H2,(H2,17,18,19)
InChIKeyKFTCJUAQUTVMEX-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.44
Rot. Bonds7

About 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea

1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea (PubChem CID 86265250) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea
PubChem CID86265250
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCSC1CCOCC1)NCCc1ccccc1
InChIInChI=1S/C16H24N2O2S/c19-16(17-9-6-14-4-2-1-3-5-14)18-10-13-21-15-7-11-20-12-8-15/h1-5,15H,6-13H2,(H2,17,18,19)
InChIKeyKFTCJUAQUTVMEX-UHFFFAOYSA-N
XLogP2.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)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-(Oxan-4-ylmethyl)-3-(3-phenylpropyl)urea
CID 108913037
1-((3-Methoxytetrahydrothiophen-3-yl)methyl)-3-phenethylurea
CID 71804940
1-[1-(4-Fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71990752
1-[1-(3,4-Difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71990756
1-[1-(3-Fluorophenyl)propan-2-yl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 75374826
N-(3-methylsulfanylpropyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 172434235
3-[(4-Methyloxan-4-YL)methyl]-1-(2-phenylethyl)urea
CID 71686920
1-[(4-Chlorophenyl)methyl]-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
CID 86265251
1-benzhydryl-3-(2-((tetrahydro-2H-pyran-4-yl)thio)ethyl)urea
CID 86265252
3-Methyl-3-[(oxan-4-YL)methyl]-1-(2-phenylethyl)urea
CID 91914989
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(thian-3-yl)urea
CID 86804086
1-[2-(2-fluorophenyl)ethyl]-3-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]urea
CID 38360498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea (CID 86265250) is 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea is O=C(NCCSC1CCOCC1)NCCc1ccccc1.
What is the InChIKey of 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea?
The InChIKey is KFTCJUAQUTVMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-16(17-9-6-14-4-2-1-3-5-14)18-10-13-21-15-7-11-20-12-8-15/h1-5,15H,6-13H2,(H2,17,18,19).
What are the key properties of 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea?
1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea has a molecular weight of 308.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-ylsulfanyl)ethyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 86265250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).