1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea

C22H23N3O3S2 — CID 43075967

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-28-20-12-10-17(11-13-20)14-15-23-22(29)24-19-8-5-9-21(16-19)30(26,27)25-18-6-3-2-4-7-18/h2-13,16,25H,14-15H2,1H3,(H2,23,24,29)
InChIKeyYUMYOPCVGYVIAE-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.03
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea

1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea (PubChem CID 43075967) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea
PubChem CID43075967
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-28-20-12-10-17(11-13-20)14-15-23-22(29)24-19-8-5-9-21(16-19)30(26,27)25-18-6-3-2-4-7-18/h2-13,16,25H,14-15H2,1H3,(H2,23,24,29)
InChIKeyYUMYOPCVGYVIAE-UHFFFAOYSA-N
XLogP4.03
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 18108709
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 4213453
1-methyl-3-[3-(phenylsulfamoyl)phenyl]thiourea
CID 43075994
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
N-[2-(4-methoxyphenyl)ethyl]-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 27548654
2-(carbamoylamino)-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 18168699
ethyl N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 7908123
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3,3-dimethylbutanamide
CID 38765461
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 24639819

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea (CID 43075967) is 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea is COc1ccc(CCNC(=S)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea?
The InChIKey is YUMYOPCVGYVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-28-20-12-10-17(11-13-20)14-15-23-22(29)24-19-8-5-9-21(16-19)30(26,27)25-18-6-3-2-4-7-18/h2-13,16,25H,14-15H2,1H3,(H2,23,24,29).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea?
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea has a molecular weight of 441.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(phenylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 43075967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).