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

C18H20N2O4S2 — CID 72714336

IUPAC1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
SMILESCCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-2-19-18(21)20-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(22,23)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeyXCRZYFVDWZHDQG-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.51
Rot. Bonds7

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

1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea (PubChem CID 72714336) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
PubChem CID72714336
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
SMILESCCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-2-19-18(21)20-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(22,23)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H2,19,20,21)
InChIKeyXCRZYFVDWZHDQG-UHFFFAOYSA-N
XLogP3.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea (CID 72714336) is 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea is CCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The InChIKey is XCRZYFVDWZHDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-2-19-18(21)20-13-3-5-14(6-4-13)24-15-7-9-17(10-8-15)26(22,23)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea has a molecular weight of 392.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea is sourced from PubChem (CID 72714336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).