1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea

C16H18ClN3O3S2 — CID 46800265

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C16H18ClN3O3S2/c1-20(2)25(21,22)13-6-4-5-11(9-13)18-16(24)19-12-7-8-15(23-3)14(17)10-12/h4-10H,1-3H3,(H2,18,19,24)
InChIKeyYUWMUBMUZSZOSG-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.41
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (PubChem CID 46800265) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
PubChem CID46800265
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Cl
InChIInChI=1S/C16H18ClN3O3S2/c1-20(2)25(21,22)13-6-4-5-11(9-13)18-16(24)19-12-7-8-15(23-3)14(17)10-12/h4-10H,1-3H3,(H2,18,19,24)
InChIKeyYUWMUBMUZSZOSG-UHFFFAOYSA-N
XLogP3.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 3962779
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(4-tert-butylphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800335
N-(3-chloro-4-methoxyphenyl)-4-(dimethylsulfamoyl)benzamide
CID 2464580
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
N-[3-(dimethylsulfamoyl)phenyl]-2,4,5-trimethoxybenzamide
CID 9093791
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
2-(4-chloro-2-methoxy-5-methylanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 55345496
1-[3-(dimethylsulfamoyl)phenyl]-3-(2-methylpropyl)thiourea
CID 8626970

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea (CID 46800265) is 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is COc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
The InChIKey is YUWMUBMUZSZOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c1-20(2)25(21,22)13-6-4-5-11(9-13)18-16(24)19-12-7-8-15(23-3)14(17)10-12/h4-10H,1-3H3,(H2,18,19,24).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea has a molecular weight of 399.93 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 46800265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).