1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea

C20H17Cl2N3O3S2 — CID 19678627

IUPAC1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H17Cl2N3O3S2/c1-28-19-5-3-2-4-18(19)24-20(29)23-13-6-9-15(10-7-13)30(26,27)25-14-8-11-16(21)17(22)12-14/h2-12,25H,1H3,(H2,23,24,29)
InChIKeyAVLXDVWJLPKKES-UHFFFAOYSA-N
MW482.41 g/mol
LogP5.61
Rot. Bonds6

About 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea

1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19678627) has the molecular formula C20H17Cl2N3O3S2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
PubChem CID19678627
Molecular FormulaC20H17Cl2N3O3S2
Molecular Weight482.41 g/mol
Exact Mass481.01
IUPAC Name1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H17Cl2N3O3S2/c1-28-19-5-3-2-4-18(19)24-20(29)23-13-6-9-15(10-7-13)30(26,27)25-14-8-11-16(21)17(22)12-14/h2-12,25H,1H3,(H2,23,24,29)
InChIKeyAVLXDVWJLPKKES-UHFFFAOYSA-N
XLogP5.61
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.61
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-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
1-(4-chlorophenyl)-3-[2-methoxy-4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047087
1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679001
N-[4-[(3,4-dichlorophenyl)sulfonylamino]-2-methoxyphenyl]acetamide
CID 55902732
1-(4-chloro-3-fluorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]-2-methoxyphenyl]thiourea
CID 25040264
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 25035866
1-(2-methoxyethyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea (CID 19678627) is 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is AVLXDVWJLPKKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S2/c1-28-19-5-3-2-4-18(19)24-20(29)23-13-6-9-15(10-7-13)30(26,27)25-14-8-11-16(21)17(22)12-14/h2-12,25H,1H3,(H2,23,24,29).
What are the key properties of 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea?
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 482.41 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19678627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).