1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C25H28N4O7S3 — CID 25035866

IUPAC1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H28N4O7S3/c1-34-23-6-4-3-5-22(23)28-38(30,31)20-11-12-21(24(17-20)35-2)27-25(37)26-18-7-9-19(10-8-18)39(32,33)29-13-15-36-16-14-29/h3-12,17,28H,13-16H2,1-2H3,(H2,26,27,37)
InChIKeyICCIHXUDUNESBP-UHFFFAOYSA-N
MW592.72 g/mol
LogP3.33
Rot. Bonds9

About 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 25035866) has the molecular formula C25H28N4O7S3 and a molecular weight of 592.72 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID25035866
Molecular FormulaC25H28N4O7S3
Molecular Weight592.72 g/mol
Exact Mass592.11
IUPAC Name1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H28N4O7S3/c1-34-23-6-4-3-5-22(23)28-38(30,31)20-11-12-21(24(17-20)35-2)27-25(37)26-18-7-9-19(10-8-18)39(32,33)29-13-15-36-16-14-29/h3-12,17,28H,13-16H2,1-2H3,(H2,26,27,37)
InChIKeyICCIHXUDUNESBP-UHFFFAOYSA-N
XLogP3.33
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25048446
1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271573
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035
3-bromo-4-methoxy-N-(4-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 1349058
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 25035866) is 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is COc1cc(S(=O)(=O)Nc2ccccc2OC)ccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is ICCIHXUDUNESBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7S3/c1-34-23-6-4-3-5-22(23)28-38(30,31)20-11-12-21(24(17-20)35-2)27-25(37)26-18-7-9-19(10-8-18)39(32,33)29-13-15-36-16-14-29/h3-12,17,28H,13-16H2,1-2H3,(H2,26,27,37).
What are the key properties of 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 592.72 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 25035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).