1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea

C24H27N3O5S2 — CID 25039303

IUPAC1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2OC)cc1
InChIInChI=1S/C24H27N3O5S2/c1-4-31-19-10-6-17(7-11-19)25-24(33)26-22-15-14-21(16-23(22)30-3)34(28,29)27-18-8-12-20(13-9-18)32-5-2/h6-16,27H,4-5H2,1-3H3,(H2,25,26,33)
InChIKeyTZOGQWYRLOEFTN-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.10
Rot. Bonds10

About 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea

1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea (PubChem CID 25039303) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea
PubChem CID25039303
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2OC)cc1
InChIInChI=1S/C24H27N3O5S2/c1-4-31-19-10-6-17(7-11-19)25-24(33)26-22-15-14-21(16-23(22)30-3)34(28,29)27-18-8-12-20(13-9-18)32-5-2/h6-16,27H,4-5H2,1-3H3,(H2,25,26,33)
InChIKeyTZOGQWYRLOEFTN-UHFFFAOYSA-N
XLogP5.10
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047087
1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047618
1-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-3-(4-methoxyphenyl)thiourea
CID 25035110
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035
4-amino-N-(4-ethoxyphenyl)-3-methoxybenzenesulfonamide
CID 2330567
1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea
CID 25040264
4-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)benzenesulfonamide
CID 22202817
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
1-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25043088
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515
1-(2,4-dimethylphenyl)-3-[2-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]thiourea
CID 25039010

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea (CID 25039303) is 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea is CCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2OC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
The InChIKey is TZOGQWYRLOEFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-4-31-19-10-6-17(7-11-19)25-24(33)26-22-15-14-21(16-23(22)30-3)34(28,29)27-18-8-12-20(13-9-18)32-5-2/h6-16,27H,4-5H2,1-3H3,(H2,25,26,33).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea has a molecular weight of 501.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea is sourced from PubChem (CID 25039303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).