1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

C16H19N3O3S2 — CID 25041397

IUPAC1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
SMILESCSc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H19N3O3S2/c1-23-14-4-2-3-13(11-14)19-16(20)18-10-9-12-5-7-15(8-6-12)24(17,21)22/h2-8,11H,9-10H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyJMGJWQJZFRYQEW-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.42
Rot. Bonds6

About 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea (PubChem CID 25041397) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
PubChem CID25041397
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
SMILESCSc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H19N3O3S2/c1-23-14-4-2-3-13(11-14)19-16(20)18-10-9-12-5-7-15(8-6-12)24(17,21)22/h2-8,11H,9-10H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyJMGJWQJZFRYQEW-UHFFFAOYSA-N
XLogP2.42
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1203825
1-[2-(4-ethoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 3695787
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
1-(4-chloro-3-fluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51116721
1-(3-methylsulfanylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3863786
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
1-(2,6-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108989685
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 25040507

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea (CID 25041397) is 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea is CSc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
The InChIKey is JMGJWQJZFRYQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-23-14-4-2-3-13(11-14)19-16(20)18-10-9-12-5-7-15(8-6-12)24(17,21)22/h2-8,11H,9-10H2,1H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea?
1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea has a molecular weight of 365.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea is sourced from PubChem (CID 25041397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).