3-sulfamoylbenzenecarbothioamide

C7H8N2O2S2 — CID 5151236

IUPAC3-sulfamoylbenzenecarbothioamide
SMILESNC(=S)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C7H8N2O2S2/c8-7(12)5-2-1-3-6(4-5)13(9,10)11/h1-4H,(H2,8,12)(H2,9,10,11)
InChIKeyFREQQHVRMDVJQF-UHFFFAOYSA-N
MW216.29 g/mol
LogP-0.03
Rot. Bonds2

About 3-sulfamoylbenzenecarbothioamide

3-sulfamoylbenzenecarbothioamide (PubChem CID 5151236) has the molecular formula C7H8N2O2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-sulfamoylbenzenecarbothioamide.

Molecular Properties

Compound Name3-sulfamoylbenzenecarbothioamide
PubChem CID5151236
Molecular FormulaC7H8N2O2S2
Molecular Weight216.29 g/mol
Exact Mass216.00
IUPAC Name3-sulfamoylbenzenecarbothioamide
SMILESNC(=S)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C7H8N2O2S2/c8-7(12)5-2-1-3-6(4-5)13(9,10)11/h1-4H,(H2,8,12)(H2,9,10,11)
InChIKeyFREQQHVRMDVJQF-UHFFFAOYSA-N
XLogP-0.03
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-sulfamoylbenzenecarbothioamide?
The IUPAC name of 3-sulfamoylbenzenecarbothioamide (CID 5151236) is 3-sulfamoylbenzenecarbothioamide.
What is the SMILES notation for 3-sulfamoylbenzenecarbothioamide?
The canonical SMILES for 3-sulfamoylbenzenecarbothioamide is NC(=S)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-sulfamoylbenzenecarbothioamide?
The InChIKey is FREQQHVRMDVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S2/c8-7(12)5-2-1-3-6(4-5)13(9,10)11/h1-4H,(H2,8,12)(H2,9,10,11).
What are the key properties of 3-sulfamoylbenzenecarbothioamide?
3-sulfamoylbenzenecarbothioamide has a molecular weight of 216.29 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfamoylbenzenecarbothioamide is sourced from PubChem (CID 5151236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).