4-(2-sulfamoylethylamino)benzenecarbothioamide

C9H13N3O2S2 — CID 43552530

IUPAC4-(2-sulfamoylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCS(N)(=O)=O)cc1
InChIInChI=1S/C9H13N3O2S2/c10-9(15)7-1-3-8(4-2-7)12-5-6-16(11,13)14/h1-4,12H,5-6H2,(H2,10,15)(H2,11,13,14)
InChIKeyWHPFOLDBGZIPAR-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.02
Rot. Bonds5

About 4-(2-sulfamoylethylamino)benzenecarbothioamide

4-(2-sulfamoylethylamino)benzenecarbothioamide (PubChem CID 43552530) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-(2-sulfamoylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-sulfamoylethylamino)benzenecarbothioamide
PubChem CID43552530
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name4-(2-sulfamoylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCS(N)(=O)=O)cc1
InChIInChI=1S/C9H13N3O2S2/c10-9(15)7-1-3-8(4-2-7)12-5-6-16(11,13)14/h1-4,12H,5-6H2,(H2,10,15)(H2,11,13,14)
InChIKeyWHPFOLDBGZIPAR-UHFFFAOYSA-N
XLogP0.02
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.02
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

4-((Phenylmethyl)amino)benzenesulfonamide
CID 2755709
N-Phenyltaurine
CID 446854
3-Anilinopropanesulphonic acid
CID 3018384
N-[[4-(diethylamino)phenyl]methyl]-N-heptyl-1-phenylmethanesulfonamide
CID 71583945
N-[[4-(diethylamino)phenyl]methyl]-N-heptylbutane-1-sulfonamide
CID 71583946
4-(Ethylamino)benzenecarbothioamide
CID 3008545
4-((1-Pyrrolidinylsulfonyl)methyl)benzenamine
CID 11184058
4-[[4-(Dimethylamino)phenyl]methylamino]benzenesulfonamide
CID 2755712
N-Ethyl-N-(beta-methylsulfonamidoethyl)-m-toluidine
CID 168663
N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide
CID 71599002
N-[[4-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 71612548
N-[[4-[(4-methyl-1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89659396

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfamoylethylamino)benzenecarbothioamide?
The IUPAC name of 4-(2-sulfamoylethylamino)benzenecarbothioamide (CID 43552530) is 4-(2-sulfamoylethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(2-sulfamoylethylamino)benzenecarbothioamide?
The canonical SMILES for 4-(2-sulfamoylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCS(N)(=O)=O)cc1.
What is the InChIKey of 4-(2-sulfamoylethylamino)benzenecarbothioamide?
The InChIKey is WHPFOLDBGZIPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c10-9(15)7-1-3-8(4-2-7)12-5-6-16(11,13)14/h1-4,12H,5-6H2,(H2,10,15)(H2,11,13,14).
What are the key properties of 4-(2-sulfamoylethylamino)benzenecarbothioamide?
4-(2-sulfamoylethylamino)benzenecarbothioamide has a molecular weight of 259.36 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfamoylethylamino)benzenecarbothioamide is sourced from PubChem (CID 43552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).