[(3,4-dimethoxyphenyl)sulfonylamino]thiourea

C9H13N3O4S2 — CID 65214843

IUPAC[(3,4-dimethoxyphenyl)sulfonylamino]thiourea
SMILESCOc1ccc(S(=O)(=O)NNC(N)=S)cc1OC
InChIInChI=1S/C9H13N3O4S2/c1-15-7-4-3-6(5-8(7)16-2)18(13,14)12-11-9(10)17/h3-5,12H,1-2H3,(H3,10,11,17)
InChIKeyGQKMVMYXAPECAD-UHFFFAOYSA-N
MW291.35 g/mol
LogP-0.27
Rot. Bonds5

About [(3,4-dimethoxyphenyl)sulfonylamino]thiourea

[(3,4-dimethoxyphenyl)sulfonylamino]thiourea (PubChem CID 65214843) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(3,4-dimethoxyphenyl)sulfonylamino]thiourea.

Molecular Properties

Compound Name[(3,4-dimethoxyphenyl)sulfonylamino]thiourea
PubChem CID65214843
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Name[(3,4-dimethoxyphenyl)sulfonylamino]thiourea
SMILESCOc1ccc(S(=O)(=O)NNC(N)=S)cc1OC
InChIInChI=1S/C9H13N3O4S2/c1-15-7-4-3-6(5-8(7)16-2)18(13,14)12-11-9(10)17/h3-5,12H,1-2H3,(H3,10,11,17)
InChIKeyGQKMVMYXAPECAD-UHFFFAOYSA-N
XLogP-0.27
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
[(4-ethoxy-3-methylphenyl)sulfonylamino]thiourea
CID 65214109
5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide
CID 65214372
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)sulfonylhydrazinyl]-2-oxoacetamide
CID 8841330
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
3-chloro-N'-(3,4-dimethoxyphenyl)sulfonylbenzohydrazide
CID 8616663
N'-(3,4-dimethoxyphenyl)sulfonylpyrazine-2-carbohydrazide
CID 18231234
2-(4-tert-butylphenoxy)-N'-(3,4-dimethoxyphenyl)sulfonylacetohydrazide
CID 8505175
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 90786253
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
5-(tert-butylsulfamoyl)-2-methoxybenzamide
CID 42562024

Frequently Asked Questions

What is the IUPAC name of [(3,4-dimethoxyphenyl)sulfonylamino]thiourea?
The IUPAC name of [(3,4-dimethoxyphenyl)sulfonylamino]thiourea (CID 65214843) is [(3,4-dimethoxyphenyl)sulfonylamino]thiourea.
What is the SMILES notation for [(3,4-dimethoxyphenyl)sulfonylamino]thiourea?
The canonical SMILES for [(3,4-dimethoxyphenyl)sulfonylamino]thiourea is COc1ccc(S(=O)(=O)NNC(N)=S)cc1OC.
What is the InChIKey of [(3,4-dimethoxyphenyl)sulfonylamino]thiourea?
The InChIKey is GQKMVMYXAPECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-15-7-4-3-6(5-8(7)16-2)18(13,14)12-11-9(10)17/h3-5,12H,1-2H3,(H3,10,11,17).
What are the key properties of [(3,4-dimethoxyphenyl)sulfonylamino]thiourea?
[(3,4-dimethoxyphenyl)sulfonylamino]thiourea has a molecular weight of 291.35 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dimethoxyphenyl)sulfonylamino]thiourea is sourced from PubChem (CID 65214843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).