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

C21H19Cl2N3O4S2 — CID 19680002

IUPAC1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C21H19Cl2N3O4S2/c1-29-19-8-5-16(12-20(19)30-2)25-21(31)24-15-3-6-18(7-4-15)32(27,28)26-17-10-13(22)9-14(23)11-17/h3-12,26H,1-2H3,(H2,24,25,31)
InChIKeyPESCFJYMORQOPT-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.62
Rot. Bonds7

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

1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 19680002) has the molecular formula C21H19Cl2N3O4S2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID19680002
Molecular FormulaC21H19Cl2N3O4S2
Molecular Weight512.44 g/mol
Exact Mass511.02
IUPAC Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C21H19Cl2N3O4S2/c1-29-19-8-5-16(12-20(19)30-2)25-21(31)24-15-3-6-18(7-4-15)32(27,28)26-17-10-13(22)9-14(23)11-17/h3-12,26H,1-2H3,(H2,24,25,31)
InChIKeyPESCFJYMORQOPT-UHFFFAOYSA-N
XLogP5.62
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.62
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-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
CID 19679968
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
CID 19679998
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 4529855
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
(2S)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(2-methoxyphenoxy)propanamide
CID 29418557
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126416137
1-(4-chlorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047087
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2,3-dimethoxybenzamide
CID 17069604
1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea
CID 10228881

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 19680002) is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC.
What is the InChIKey of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is PESCFJYMORQOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S2/c1-29-19-8-5-16(12-20(19)30-2)25-21(31)24-15-3-6-18(7-4-15)32(27,28)26-17-10-13(22)9-14(23)11-17/h3-12,26H,1-2H3,(H2,24,25,31).
What are the key properties of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 512.44 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).