1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea

C15H14ClF2N3O3S2 — CID 23447801

IUPAC1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2cccc(F)c2F)c1O
InChIInChI=1S/C15H14ClF2N3O3S2/c1-21(2)26(23,24)14-8(16)6-7-11(13(14)22)20-15(25)19-10-5-3-4-9(17)12(10)18/h3-7,22H,1-2H3,(H2,19,20,25)
InChIKeyYEWYFDZISCVIGP-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea

1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea (PubChem CID 23447801) has the molecular formula C15H14ClF2N3O3S2 and a molecular weight of 421.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea
PubChem CID23447801
Molecular FormulaC15H14ClF2N3O3S2
Molecular Weight421.88 g/mol
Exact Mass421.01
IUPAC Name1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea
SMILESCN(C)S(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2cccc(F)c2F)c1O
InChIInChI=1S/C15H14ClF2N3O3S2/c1-21(2)26(23,24)14-8(16)6-7-11(13(14)22)20-15(25)19-10-5-3-4-9(17)12(10)18/h3-7,22H,1-2H3,(H2,19,20,25)
InChIKeyYEWYFDZISCVIGP-UHFFFAOYSA-N
XLogP3.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide
CID 87432728
6-chloro-3-[[2,3-dioxo-4-(2-propan-2-ylanilino)cyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 163200875
1-(4-chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 58180208
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 50996426
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(4-bromo-2-fluorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 46800340
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365122
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(4-fluorophenyl)thiourea
CID 3398700

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea?
The IUPAC name of 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea (CID 23447801) is 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea?
The canonical SMILES for 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea is CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=S)Nc2cccc(F)c2F)c1O.
What is the InChIKey of 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea?
The InChIKey is YEWYFDZISCVIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O3S2/c1-21(2)26(23,24)14-8(16)6-7-11(13(14)22)20-15(25)19-10-5-3-4-9(17)12(10)18/h3-7,22H,1-2H3,(H2,19,20,25).
What are the key properties of 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea?
1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea has a molecular weight of 421.88 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-difluorophenyl)thiourea is sourced from PubChem (CID 23447801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).