4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide

C13H15BrN4OS2 — CID 509776

IUPAC4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCSCCNc1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H15BrN4OS2/c1-2-20-8-7-15-12-17-18-13(21-12)16-11(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)(H,16,18,19)
InChIKeyOOKMACZRJUBBRK-UHFFFAOYSA-N
MW387.33 g/mol
LogP3.72
Rot. Bonds7

About 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509776) has the molecular formula C13H15BrN4OS2 and a molecular weight of 387.33 g/mol. Its IUPAC name is 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509776
Molecular FormulaC13H15BrN4OS2
Molecular Weight387.33 g/mol
Exact Mass385.99
IUPAC Name4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCSCCNc1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H15BrN4OS2/c1-2-20-8-7-15-12-17-18-13(21-12)16-11(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)(H,16,18,19)
InChIKeyOOKMACZRJUBBRK-UHFFFAOYSA-N
XLogP3.72
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509776) is 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide is CCSCCNc1nnc(NC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is OOKMACZRJUBBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS2/c1-2-20-8-7-15-12-17-18-13(21-12)16-11(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)(H,16,18,19).
What are the key properties of 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 387.33 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).