1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea

C20H16Cl2FN3O3S2 — CID 25040264

IUPAC1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea
SMILESCOc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1NC(=S)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H16Cl2FN3O3S2/c1-29-19-11-15(31(27,28)26-13-4-2-12(21)3-5-13)7-9-18(19)25-20(30)24-14-6-8-16(22)17(23)10-14/h2-11,26H,1H3,(H2,24,25,30)
InChIKeyNXYDVLWCGXBWND-UHFFFAOYSA-N
MW500.40 g/mol
LogP5.75
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea

1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea (PubChem CID 25040264) has the molecular formula C20H16Cl2FN3O3S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea
PubChem CID25040264
Molecular FormulaC20H16Cl2FN3O3S2
Molecular Weight500.40 g/mol
Exact Mass499.00
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea
SMILESCOc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1NC(=S)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H16Cl2FN3O3S2/c1-29-19-11-15(31(27,28)26-13-4-2-12(21)3-5-13)7-9-18(19)25-20(30)24-14-6-8-16(22)17(23)10-14/h2-11,26H,1H3,(H2,24,25,30)
InChIKeyNXYDVLWCGXBWND-UHFFFAOYSA-N
XLogP5.75
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.40
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047087
1-(4-fluorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047618
1-(4-ethoxyphenyl)-3-[4-[(4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]thiourea
CID 25039303
N-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 8501064
4-amino-N-(4-chloro-3-fluorophenyl)-3-methoxybenzenesulfonamide
CID 81442051
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
N-(4-chlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109264
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
N-[4-[(3,4-dichlorophenyl)sulfonylamino]-2-methoxyphenyl]acetamide
CID 55902732
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19680002

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea (CID 25040264) is 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea is COc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1NC(=S)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
The InChIKey is NXYDVLWCGXBWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3S2/c1-29-19-11-15(31(27,28)26-13-4-2-12(21)3-5-13)7-9-18(19)25-20(30)24-14-6-8-16(22)17(23)10-14/h2-11,26H,1H3,(H2,24,25,30).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea?
1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea has a molecular weight of 500.40 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea is sourced from PubChem (CID 25040264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).