1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea

C21H19N3O4S2 — CID 17374728

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O4S2/c1-14-4-2-3-5-18(14)24-30(25,26)17-9-6-15(7-10-17)22-21(29)23-16-8-11-19-20(12-16)28-13-27-19/h2-12,24H,13H2,1H3,(H2,22,23,29)
InChIKeyWWLMZZBLJGJQLN-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.33
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea (PubChem CID 17374728) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
PubChem CID17374728
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O4S2/c1-14-4-2-3-5-18(14)24-30(25,26)17-9-6-15(7-10-17)22-21(29)23-16-8-11-19-20(12-16)28-13-27-19/h2-12,24H,13H2,1H3,(H2,22,23,29)
InChIKeyWWLMZZBLJGJQLN-UHFFFAOYSA-N
XLogP4.33
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678720
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-phenylacetamide
CID 22306588
1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
CID 53489090
1-(2,5-dimethylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679014
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
1-(1,3-benzodioxol-5-yl)-3-[(4-nitrophenyl)sulfonylamino]thiourea
CID 17374353
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea (CID 17374728) is 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is WWLMZZBLJGJQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-14-4-2-3-5-18(14)24-30(25,26)17-9-6-15(7-10-17)22-21(29)23-16-8-11-19-20(12-16)28-13-27-19/h2-12,24H,13H2,1H3,(H2,22,23,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 441.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 17374728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).