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

C20H17Cl2N3O2S2 — CID 19679968

IUPAC1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-13-3-2-4-17(9-13)24-20(28)23-16-5-7-19(8-6-16)29(26,27)25-18-11-14(21)10-15(22)12-18/h2-12,25H,1H3,(H2,23,24,28)
InChIKeyXZRPPHUPDAGAFD-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.91
Rot. Bonds5

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

1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea (PubChem CID 19679968) has the molecular formula C20H17Cl2N3O2S2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
PubChem CID19679968
Molecular FormulaC20H17Cl2N3O2S2
Molecular Weight466.42 g/mol
Exact Mass465.01
IUPAC Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C20H17Cl2N3O2S2/c1-13-3-2-4-17(9-13)24-20(28)23-16-5-7-19(8-6-16)29(26,27)25-18-11-14(21)10-15(22)12-18/h2-12,25H,1H3,(H2,23,24,28)
InChIKeyXZRPPHUPDAGAFD-UHFFFAOYSA-N
XLogP5.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2,5-dimethylphenyl)thiourea
CID 19679998
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)urea
CID 4830051
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19680002
1-(3-chlorophenyl)-3-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]urea
CID 1226691
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
N-[4-[[4-(3-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea (CID 19679968) is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1.
What is the InChIKey of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea?
The InChIKey is XZRPPHUPDAGAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S2/c1-13-3-2-4-17(9-13)24-20(28)23-16-5-7-19(8-6-16)29(26,27)25-18-11-14(21)10-15(22)12-18/h2-12,25H,1H3,(H2,23,24,28).
What are the key properties of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea?
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea has a molecular weight of 466.42 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 19679968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).