1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

C23H21ClF3N3O4S2 — CID 11685488

IUPAC1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCOc1cc(CNS(=O)(=O)c2ccc(NC(=S)NCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1O
InChIInChI=1S/C23H21ClF3N3O4S2/c1-34-21-10-15(19(24)11-20(21)31)13-29-36(32,33)18-8-6-17(7-9-18)30-22(35)28-12-14-2-4-16(5-3-14)23(25,26)27/h2-11,29,31H,12-13H2,1H3,(H2,28,30,35)
InChIKeyMGEWOYWQCIDUHX-UHFFFAOYSA-N
MW560.02 g/mol
LogP5.04
Rot. Bonds8

About 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea

1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 11685488) has the molecular formula C23H21ClF3N3O4S2 and a molecular weight of 560.02 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID11685488
Molecular FormulaC23H21ClF3N3O4S2
Molecular Weight560.02 g/mol
Exact Mass559.06
IUPAC Name1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCOc1cc(CNS(=O)(=O)c2ccc(NC(=S)NCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1O
InChIInChI=1S/C23H21ClF3N3O4S2/c1-34-21-10-15(19(24)11-20(21)31)13-29-36(32,33)18-8-6-17(7-9-18)30-22(35)28-12-14-2-4-16(5-3-14)23(25,26)27/h2-11,29,31H,12-13H2,1H3,(H2,28,30,35)
InChIKeyMGEWOYWQCIDUHX-UHFFFAOYSA-N
XLogP5.04
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.02
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587617
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
5-chloro-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 4982528
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
4-amino-N-[(2-bromo-4-hydroxy-5-methoxyphenyl)methyl]benzenesulfonamide
CID 68817319
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea (CID 11685488) is 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is COc1cc(CNS(=O)(=O)c2ccc(NC(=S)NCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1O.
What is the InChIKey of 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is MGEWOYWQCIDUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4S2/c1-34-21-10-15(19(24)11-20(21)31)13-29-36(32,33)18-8-6-17(7-9-18)30-22(35)28-12-14-2-4-16(5-3-14)23(25,26)27/h2-11,29,31H,12-13H2,1H3,(H2,28,30,35).
What are the key properties of 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea?
1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 560.02 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylsulfamoyl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 11685488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).