4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide

C11H17N3O3S2 — CID 81306767

IUPAC4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCCS(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O3S2/c1-17-8-3-4-9(11(12)18)10(7-8)14-5-2-6-19(13,15)16/h3-4,7,14H,2,5-6H2,1H3,(H2,12,18)(H2,13,15,16)
InChIKeyZORHNQFQNSFJIW-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.42
Rot. Bonds7

About 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide

4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide (PubChem CID 81306767) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
PubChem CID81306767
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCCS(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O3S2/c1-17-8-3-4-9(11(12)18)10(7-8)14-5-2-6-19(13,15)16/h3-4,7,14H,2,5-6H2,1H3,(H2,12,18)(H2,13,15,16)
InChIKeyZORHNQFQNSFJIW-UHFFFAOYSA-N
XLogP0.42
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide (CID 81306767) is 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide is COc1ccc(C(N)=S)c(NCCCS(N)(=O)=O)c1.
What is the InChIKey of 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide?
The InChIKey is ZORHNQFQNSFJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-17-8-3-4-9(11(12)18)10(7-8)14-5-2-6-19(13,15)16/h3-4,7,14H,2,5-6H2,1H3,(H2,12,18)(H2,13,15,16).
What are the key properties of 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide?
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide has a molecular weight of 303.41 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 81306767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).