4-isothiocyanatobenzenesulfonamide

C7H6N2O2S2 — CID 521359

IUPAC4-isothiocyanatobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
InChIKeyIMDUFDNFSJWYQT-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.07
Rot. Bonds2

About 4-isothiocyanatobenzenesulfonamide

4-isothiocyanatobenzenesulfonamide (PubChem CID 521359) has the molecular formula C7H6N2O2S2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-isothiocyanatobenzenesulfonamide.

Molecular Properties

Compound Name4-isothiocyanatobenzenesulfonamide
PubChem CID521359
Molecular FormulaC7H6N2O2S2
Molecular Weight214.27 g/mol
Exact Mass213.99
IUPAC Name4-isothiocyanatobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N=C=S)cc1
InChIInChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11)
InChIKeyIMDUFDNFSJWYQT-UHFFFAOYSA-N
XLogP1.07
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Sulfanilamide
CID 5333
Sulfanilic acid
CID 8479
Sulfacarbamide
CID 11033
Sulfaguanidine
CID 5324
Sodium sulfanilate
CID 23664644
4-Nitrobenzenesulfonamide
CID 22784
Sulfathiourea
CID 3000579
2-Aminobenzenesulfonamide
CID 72894
Benzenesulfonamide, 3-amino-
CID 7377
Sulfabenz
CID 31390
4-Azidobenzenesulfonamide
CID 3558590
4-amino-N,N-diethylbenzene-1-sulfonamide
CID 95067

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatobenzenesulfonamide?
The IUPAC name of 4-isothiocyanatobenzenesulfonamide (CID 521359) is 4-isothiocyanatobenzenesulfonamide.
What is the SMILES notation for 4-isothiocyanatobenzenesulfonamide?
The canonical SMILES for 4-isothiocyanatobenzenesulfonamide is NS(=O)(=O)c1ccc(N=C=S)cc1.
What is the InChIKey of 4-isothiocyanatobenzenesulfonamide?
The InChIKey is IMDUFDNFSJWYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S2/c8-13(10,11)7-3-1-6(2-4-7)9-5-12/h1-4H,(H2,8,10,11).
What are the key properties of 4-isothiocyanatobenzenesulfonamide?
4-isothiocyanatobenzenesulfonamide has a molecular weight of 214.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobenzenesulfonamide is sourced from PubChem (CID 521359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).