2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine

C8H16N4S — CID 166565574

IUPAC2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine
SMILESCC(C)CCCNc1nnc(N)s1
InChIInChI=1S/C8H16N4S/c1-6(2)4-3-5-10-8-12-11-7(9)13-8/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
InChIKeyYABHIHIAIZXJMW-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.97
Rot. Bonds5

About 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine

2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine (PubChem CID 166565574) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine
PubChem CID166565574
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine
SMILESCC(C)CCCNc1nnc(N)s1
InChIInChI=1S/C8H16N4S/c1-6(2)4-3-5-10-8-12-11-7(9)13-8/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
InChIKeyYABHIHIAIZXJMW-UHFFFAOYSA-N
XLogP1.97
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine?
The IUPAC name of 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine (CID 166565574) is 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine?
The canonical SMILES for 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine is CC(C)CCCNc1nnc(N)s1.
What is the InChIKey of 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine?
The InChIKey is YABHIHIAIZXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-6(2)4-3-5-10-8-12-11-7(9)13-8/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12).
What are the key properties of 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine?
2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 200.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylpentyl)-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 166565574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).