1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea

C17H20ClN3O2S2 — CID 5217438

IUPAC1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C17H20ClN3O2S2/c1-11-5-7-13(9-15(11)18)19-17(24)20-14-8-6-12(2)16(10-14)25(22,23)21(3)4/h5-10H,1-4H3,(H2,19,20,24)
InChIKeyLPITUKVMSNKVFH-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.02
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea (PubChem CID 5217438) has the molecular formula C17H20ClN3O2S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea
PubChem CID5217438
Molecular FormulaC17H20ClN3O2S2
Molecular Weight397.95 g/mol
Exact Mass397.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C17H20ClN3O2S2/c1-11-5-7-13(9-15(11)18)19-17(24)20-14-8-6-12(2)16(10-14)25(22,23)21(3)4/h5-10H,1-4H3,(H2,19,20,24)
InChIKeyLPITUKVMSNKVFH-UHFFFAOYSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)thiourea
CID 3398700
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8614468
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8614474
2-(2,4-dichlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 42965042
4-bromo-2-chloro-N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 78894571
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2,2,2-trifluoroacetamide
CID 62735221
1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
2-(4-chlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-hydroxyacetamide
CID 154862984
4-chloro-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-sulfamoylbenzamide
CID 24635521
N-[3-(dimethylsulfamoyl)-4-methylphenyl]benzamide
CID 17397410

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea (CID 5217438) is 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea?
The InChIKey is LPITUKVMSNKVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S2/c1-11-5-7-13(9-15(11)18)19-17(24)20-14-8-6-12(2)16(10-14)25(22,23)21(3)4/h5-10H,1-4H3,(H2,19,20,24).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea has a molecular weight of 397.95 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea is sourced from PubChem (CID 5217438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).