N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide

C11H15N3O2S2 — CID 971923

IUPACN-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C11H15N3O2S2/c12-18(15,16)10-5-3-9(4-6-10)13-11(17)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,17)(H2,12,15,16)
InChIKeyYAYISTBARKMYAI-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.13
Rot. Bonds2

About N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide

N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 971923) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
PubChem CID971923
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC NameN-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1
InChIInChI=1S/C11H15N3O2S2/c12-18(15,16)10-5-3-9(4-6-10)13-11(17)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,17)(H2,12,15,16)
InChIKeyYAYISTBARKMYAI-UHFFFAOYSA-N
XLogP1.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N1-[4-(piperidinosulfonyl)phenyl]hydrazine-1-carbothioamide
CID 2803710
1-Phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 3421033
(4-Sulfamoylphenyl)thiourea
CID 716519
4-(Pyrrolidine-1-sulfonyl)aniline
CID 535805
Mls003106479
CID 3370705
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
4-[(Cyclopentylcarbamoyl)amino]benzenesulfonamide
CID 27870443
N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366
3-Methyl-1-(4-sulfamoylphenyl)urea
CID 280908
Thiol-arylsulfonamide, 16b
CID 25138249
1-(3-Iodanylphenyl)-3-(4-Sulfamoylphenyl)thiourea
CID 122199224
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196

Frequently Asked Questions

What is the IUPAC name of N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide (CID 971923) is N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCCC2)cc1.
What is the InChIKey of N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is YAYISTBARKMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c12-18(15,16)10-5-3-9(4-6-10)13-11(17)14-7-1-2-8-14/h3-6H,1-2,7-8H2,(H,13,17)(H2,12,15,16).
What are the key properties of N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide?
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 285.39 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 971923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).