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

C21H20FN3O4S2 — CID 25047618

IUPAC1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)c(OC)c2)cc1
InChIInChI=1S/C21H20FN3O4S2/c1-28-17-9-7-16(8-10-17)25-31(26,27)18-11-12-19(20(13-18)29-2)24-21(30)23-15-5-3-14(22)4-6-15/h3-13,25H,1-2H3,(H2,23,24,30)
InChIKeyINNYBZZCWCDGHY-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.45
Rot. Bonds7

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

1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 25047618) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
PubChem CID25047618
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC Name1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)c(OC)c2)cc1
InChIInChI=1S/C21H20FN3O4S2/c1-28-17-9-7-16(8-10-17)25-31(26,27)18-11-12-19(20(13-18)29-2)24-21(30)23-15-5-3-14(22)4-6-15/h3-13,25H,1-2H3,(H2,23,24,30)
InChIKeyINNYBZZCWCDGHY-UHFFFAOYSA-N
XLogP4.45
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea
CID 25039303
1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea
CID 25040264
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25048446
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 25035866
1-(2,4-difluorophenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237672

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea (CID 25047618) is 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)c(OC)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is INNYBZZCWCDGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c1-28-17-9-7-16(8-10-17)25-31(26,27)18-11-12-19(20(13-18)29-2)24-21(30)23-15-5-3-14(22)4-6-15/h3-13,25H,1-2H3,(H2,23,24,30).
What are the key properties of 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea?
1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 461.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 25047618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).