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

C19H22N2O4S2 — CID 72714337

IUPAC1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
SMILESCCCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-2-11-20-19(22)21-14-3-5-15(6-4-14)25-16-7-9-18(10-8-16)27(23,24)13-17-12-26-17/h3-10,17H,2,11-13H2,1H3,(H2,20,21,22)
InChIKeyIUYSNQXMHWEVJW-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.90
Rot. Bonds8

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

1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea (PubChem CID 72714337) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
PubChem CID72714337
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
SMILESCCCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-2-11-20-19(22)21-14-3-5-15(6-4-14)25-16-7-9-18(10-8-16)27(23,24)13-17-12-26-17/h3-10,17H,2,11-13H2,1H3,(H2,20,21,22)
InChIKeyIUYSNQXMHWEVJW-UHFFFAOYSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.90
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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Related Compounds

4-(3-(4-Butoxyphenyl)ureido)benzenesulfonamide
CID 50942416
N-(4-ethoxyphenyl)-N'-[2-(methylthio)phenyl]urea
CID 972027
MMP-2/MMP-9 Inhibitor V
CID 11682752
N-(4-(4-(thiiran-2-ylmethylsulfonyl)phenoxy)phenyl)acetamide
CID 15941553
2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
CID 53378637
1-Methyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 53378974
ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
CID 72711063
1-Ethyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea
CID 72714336
methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
CID 72714339
2,2-bis(ethylsulfonyl)-N,N'-bis(4-methoxyphenyl)ethene-1,1-diamine
CID 1100900
1-Cyclohexyl-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 5177525
1-(4-Methoxyphenyl)-3-(4-(methylsulfonyl)phenyl)urea
CID 25110789

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The IUPAC name of 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea (CID 72714337) is 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The canonical SMILES for 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea is CCCNC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
The InChIKey is IUYSNQXMHWEVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-2-11-20-19(22)21-14-3-5-15(6-4-14)25-16-7-9-18(10-8-16)27(23,24)13-17-12-26-17/h3-10,17H,2,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea?
1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea has a molecular weight of 406.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]urea is sourced from PubChem (CID 72714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).