1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea

C17H18N2O4S2 — CID 53378974

IUPAC1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
SMILESCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H18N2O4S2/c1-18-17(20)19-12-2-4-13(5-3-12)23-14-6-8-16(9-7-14)25(21,22)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H2,18,19,20)
InChIKeyNPWUBXHYMWVDKN-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.12
Rot. Bonds6

About 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea

1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea (PubChem CID 53378974) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
PubChem CID53378974
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
SMILESCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H18N2O4S2/c1-18-17(20)19-12-2-4-13(5-3-12)23-14-6-8-16(9-7-14)25(21,22)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H2,18,19,20)
InChIKeyNPWUBXHYMWVDKN-UHFFFAOYSA-N
XLogP3.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]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-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea (CID 53378974) is 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea is CNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The InChIKey is NPWUBXHYMWVDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-18-17(20)19-12-2-4-13(5-3-12)23-14-6-8-16(9-7-14)25(21,22)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea has a molecular weight of 378.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea is sourced from PubChem (CID 53378974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).