1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea

C21H19ClFN3O3S2 — CID 24501778

IUPAC1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccc(C)c(F)c2)ccc1Cl
InChIInChI=1S/C21H19ClFN3O3S2/c1-13-7-8-14(11-17(13)23)24-21(30)25-15-9-10-16(22)20(12-15)31(27,28)26-18-5-3-4-6-19(18)29-2/h3-12,26H,1-2H3,(H2,24,25,30)
InChIKeyKALYVMFKUIOPLP-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.41
Rot. Bonds6

About 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea

1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 24501778) has the molecular formula C21H19ClFN3O3S2 and a molecular weight of 479.99 g/mol. Its IUPAC name is 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID24501778
Molecular FormulaC21H19ClFN3O3S2
Molecular Weight479.99 g/mol
Exact Mass479.05
IUPAC Name1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccc(C)c(F)c2)ccc1Cl
InChIInChI=1S/C21H19ClFN3O3S2/c1-13-7-8-14(11-17(13)23)24-21(30)25-15-9-10-16(22)20(12-15)31(27,28)26-18-5-3-4-6-19(18)29-2/h3-12,26H,1-2H3,(H2,24,25,30)
InChIKeyKALYVMFKUIOPLP-UHFFFAOYSA-N
XLogP5.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.41
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-cyclopropyl-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 7942694
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-iodobenzamide
CID 3326698
1-[(4-methoxyphenyl)methyl]-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]thiourea
CID 42992972
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 4846593
1-[2-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(3,4-dimethylphenyl)thiourea
CID 25042507
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
4-chloro-N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 46525468
2-fluoro-N-[2-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylanilino]-2-oxoethyl]benzamide
CID 24642606
N-[2-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]anilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4876435
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-4-methylbenzamide
CID 71904027
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea (CID 24501778) is 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea is COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccc(C)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is KALYVMFKUIOPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S2/c1-13-7-8-14(11-17(13)23)24-21(30)25-15-9-10-16(22)20(12-15)31(27,28)26-18-5-3-4-6-19(18)29-2/h3-12,26H,1-2H3,(H2,24,25,30).
What are the key properties of 1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 479.99 g/mol, XLogP of 5.41, 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-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 24501778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).