(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid

C9H9N3O3S2 — CID 174221650

IUPAC(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid
SMILESO=S(=O)(O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C9H9N3O3S2/c13-17(14,15)12-9-11-10-8(16-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)(H,13,14,15)
InChIKeyXAHZJIGNDBJWDZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.34
Rot. Bonds4

About (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid

(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid (PubChem CID 174221650) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid.

Molecular Properties

Compound Name(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid
PubChem CID174221650
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC Name(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid
SMILESO=S(=O)(O)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C9H9N3O3S2/c13-17(14,15)12-9-11-10-8(16-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)(H,13,14,15)
InChIKeyXAHZJIGNDBJWDZ-UHFFFAOYSA-N
XLogP1.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid?
The IUPAC name of (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid (CID 174221650) is (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid.
What is the SMILES notation for (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid?
The canonical SMILES for (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid is O=S(=O)(O)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid?
The InChIKey is XAHZJIGNDBJWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c13-17(14,15)12-9-11-10-8(16-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)(H,13,14,15).
What are the key properties of (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid?
(5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid has a molecular weight of 271.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-1,3,4-thiadiazol-2-yl)sulfamic acid is sourced from PubChem (CID 174221650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).