1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea

C15H15N3O4S2 — CID 1296616

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H15N3O4S2/c1-16-24(19,20)12-5-2-10(3-6-12)17-15(23)18-11-4-7-13-14(8-11)22-9-21-13/h2-8,16H,9H2,1H3,(H2,17,18,23)
InChIKeyPCWMEJCLLUUVOT-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.13
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea (PubChem CID 1296616) has the molecular formula C15H15N3O4S2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
PubChem CID1296616
Molecular FormulaC15H15N3O4S2
Molecular Weight365.44 g/mol
Exact Mass365.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H15N3O4S2/c1-16-24(19,20)12-5-2-10(3-6-12)17-15(23)18-11-4-7-13-14(8-11)22-9-21-13/h2-8,16H,9H2,1H3,(H2,17,18,23)
InChIKeyPCWMEJCLLUUVOT-UHFFFAOYSA-N
XLogP2.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.13
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-Dioxaindan-5-yl)thiourea
CID 1471599
4-[(1,3-benzodioxol-5-ylcarbamoyl)amino]-N-ethylbenzenesulfonamide
CID 2206548
N-(3,4-dimethoxyphenyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 8582580
1-(1,3-Benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 17298730
N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 868942
N-(1,3-benzodioxol-5-yl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372349
N-(3,4-dimethoxyphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372869
N-(1,3-benzodioxol-5-yl)-2-[(2,5-dimethoxyphenyl)sulfonyl]hydrazinecarbothioamide
CID 2205046
1-(1,3-Benzodioxol-5-yl)-3-(4-sulfamoylphenyl)urea
CID 24818574
2-[(4-acetamidophenyl)sulfonylamino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2089029
N-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]acetamide
CID 2910276
1-(1,3-Benzodioxol-5-yl)-3-(3-methoxyphenyl)urea
CID 17379694

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea (CID 1296616) is 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea is CNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
The InChIKey is PCWMEJCLLUUVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S2/c1-16-24(19,20)12-5-2-10(3-6-12)17-15(23)18-11-4-7-13-14(8-11)22-9-21-13/h2-8,16H,9H2,1H3,(H2,17,18,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea has a molecular weight of 365.44 g/mol, XLogP of 2.13, 4 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-(methylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 1296616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).