1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea

C21H20ClN3O4S2 — CID 19678591

IUPAC1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1
InChIInChI=1S/C21H20ClN3O4S2/c1-28-18-11-17(12-19(13-18)29-2)24-21(30)23-15-7-9-20(10-8-15)31(26,27)25-16-5-3-14(22)4-6-16/h3-13,25H,1-2H3,(H2,23,24,30)
InChIKeyXWCWEGWFLULNHC-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.97
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea

1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea (PubChem CID 19678591) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
PubChem CID19678591
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1
InChIInChI=1S/C21H20ClN3O4S2/c1-28-18-11-17(12-19(13-18)29-2)24-21(30)23-15-7-9-20(10-8-15)31(26,27)25-16-5-3-14(22)4-6-16/h3-13,25H,1-2H3,(H2,23,24,30)
InChIKeyXWCWEGWFLULNHC-UHFFFAOYSA-N
XLogP4.97
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.97
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-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-(4-chlorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047087
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 19678582
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19680002
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,5-dimethoxybenzamide
CID 1303974
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea (CID 19678591) is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea?
The InChIKey is XWCWEGWFLULNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S2/c1-28-18-11-17(12-19(13-18)29-2)24-21(30)23-15-7-9-20(10-8-15)31(26,27)25-16-5-3-14(22)4-6-16/h3-13,25H,1-2H3,(H2,23,24,30).
What are the key properties of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea?
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea has a molecular weight of 478.00 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19678591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).