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

C21H26N2O2S — CID 86265252

IUPAC1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSC1CCOCC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c24-21(22-13-16-26-19-11-14-25-15-12-19)23-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,22,23,24)
InChIKeyCRVOEEMTKXCRRT-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.99
Rot. Bonds7

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

1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea (PubChem CID 86265252) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
PubChem CID86265252
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea
SMILESO=C(NCCSC1CCOCC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O2S/c24-21(22-13-16-26-19-11-14-25-15-12-19)23-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,22,23,24)
InChIKeyCRVOEEMTKXCRRT-UHFFFAOYSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea (CID 86265252) is 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea is O=C(NCCSC1CCOCC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
The InChIKey is CRVOEEMTKXCRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c24-21(22-13-16-26-19-11-14-25-15-12-19)23-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,22,23,24).
What are the key properties of 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea?
1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea has a molecular weight of 370.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(oxan-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 86265252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).