1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea

C20H24N2O2S — CID 71804950

IUPAC1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCSC1
InChIInChI=1S/C20H24N2O2S/c1-24-20(12-13-25-15-20)14-21-19(23)22-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H2,21,22,23)
InChIKeyWXPJVCDYBKGQPS-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.60
Rot. Bonds6

About 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea

1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea (PubChem CID 71804950) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea
PubChem CID71804950
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCSC1
InChIInChI=1S/C20H24N2O2S/c1-24-20(12-13-25-15-20)14-21-19(23)22-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H2,21,22,23)
InChIKeyWXPJVCDYBKGQPS-UHFFFAOYSA-N
XLogP3.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]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-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea (CID 71804950) is 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea is COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCSC1.
What is the InChIKey of 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea?
The InChIKey is WXPJVCDYBKGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-24-20(12-13-25-15-20)14-21-19(23)22-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea?
1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea has a molecular weight of 356.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(3-methoxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71804950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).