1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea

C22H23N3O3S2 — CID 19679014

IUPAC1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H23N3O3S2/c1-15-8-9-16(2)20(14-15)24-22(29)23-17-10-12-18(13-11-17)30(26,27)25-19-6-4-5-7-21(19)28-3/h4-14,25H,1-3H3,(H2,23,24,29)
InChIKeySVIJDSPIMWSHGO-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.92
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea

1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19679014) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
PubChem CID19679014
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C22H23N3O3S2/c1-15-8-9-16(2)20(14-15)24-22(29)23-17-10-12-18(13-11-17)30(26,27)25-19-6-4-5-7-21(19)28-3/h4-14,25H,1-3H3,(H2,23,24,29)
InChIKeySVIJDSPIMWSHGO-UHFFFAOYSA-N
XLogP4.92
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.92
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-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
1-(2-ethoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679035
1-(2-methoxy-5-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680097
1-(2-methoxyethyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679043
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(2,5-dimethylphenyl)thiourea
CID 19679998
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679001
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
methyl N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]carbamate
CID 678083
1-(2-ethoxyphenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678857
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 25048446
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea (CID 19679014) is 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea is COc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is SVIJDSPIMWSHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15-8-9-16(2)20(14-15)24-22(29)23-17-10-12-18(13-11-17)30(26,27)25-19-6-4-5-7-21(19)28-3/h4-14,25H,1-3H3,(H2,23,24,29).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea?
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 441.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19679014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).