5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine

C8H14BrN3S — CID 64623077

IUPAC5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCCNc1nnc(Br)s1
InChIInChI=1S/C8H14BrN3S/c1-6(2)4-3-5-10-8-12-11-7(9)13-8/h6H,3-5H2,1-2H3,(H,10,12)
InChIKeyWSOTWCZPQLWGBH-UHFFFAOYSA-N
MW264.19 g/mol
LogP3.15
Rot. Bonds5

About 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine

5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine (PubChem CID 64623077) has the molecular formula C8H14BrN3S and a molecular weight of 264.19 g/mol. Its IUPAC name is 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine
PubChem CID64623077
Molecular FormulaC8H14BrN3S
Molecular Weight264.19 g/mol
Exact Mass263.01
IUPAC Name5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCCNc1nnc(Br)s1
InChIInChI=1S/C8H14BrN3S/c1-6(2)4-3-5-10-8-12-11-7(9)13-8/h6H,3-5H2,1-2H3,(H,10,12)
InChIKeyWSOTWCZPQLWGBH-UHFFFAOYSA-N
XLogP3.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine (CID 64623077) is 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine is CC(C)CCCNc1nnc(Br)s1.
What is the InChIKey of 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WSOTWCZPQLWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3S/c1-6(2)4-3-5-10-8-12-11-7(9)13-8/h6H,3-5H2,1-2H3,(H,10,12).
What are the key properties of 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine?
5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 264.19 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64623077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).