1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea

C21H19Cl2N3O2S2 — CID 19679998

IUPAC1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C21H19Cl2N3O2S2/c1-13-3-4-14(2)20(9-13)25-21(29)24-17-5-7-19(8-6-17)30(27,28)26-18-11-15(22)10-16(23)12-18/h3-12,26H,1-2H3,(H2,24,25,29)
InChIKeyCYDLNWXCJVNHTN-UHFFFAOYSA-N
MW480.44 g/mol
LogP6.22
Rot. Bonds5

About 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea

1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 19679998) has the molecular formula C21H19Cl2N3O2S2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID19679998
Molecular FormulaC21H19Cl2N3O2S2
Molecular Weight480.44 g/mol
Exact Mass479.03
IUPAC Name1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIInChI=1S/C21H19Cl2N3O2S2/c1-13-3-4-14(2)20(9-13)25-21(29)24-17-5-7-19(8-6-17)30(27,28)26-18-11-15(22)10-16(23)12-18/h3-12,26H,1-2H3,(H2,24,25,29)
InChIKeyCYDLNWXCJVNHTN-UHFFFAOYSA-N
XLogP6.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.22
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-(3-methylphenyl)thiourea
CID 19679968
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19680002
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678818
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzamide
CID 100532256
N-[4-[[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]sulfamoyl]phenyl]acetamide
CID 1319892
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea (CID 19679998) is 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(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-(2,5-dimethylphenyl)thiourea?
The InChIKey is CYDLNWXCJVNHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2S2/c1-13-3-4-14(2)20(9-13)25-21(29)24-17-5-7-19(8-6-17)30(27,28)26-18-11-15(22)10-16(23)12-18/h3-12,26H,1-2H3,(H2,24,25,29).
What are the key properties of 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea?
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 480.44 g/mol, XLogP of 6.22, 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-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 19679998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).