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

C10H20N4S — CID 70487845

IUPAC2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine
SMILESCCC(C)CCCCNc1nnc(N)s1
InChIInChI=1S/C10H20N4S/c1-3-8(2)6-4-5-7-12-10-14-13-9(11)15-10/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyMJXWHLWSMLUMFQ-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.75
Rot. Bonds7

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

2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine (PubChem CID 70487845) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine
PubChem CID70487845
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine
SMILESCCC(C)CCCCNc1nnc(N)s1
InChIInChI=1S/C10H20N4S/c1-3-8(2)6-4-5-7-12-10-14-13-9(11)15-10/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyMJXWHLWSMLUMFQ-UHFFFAOYSA-N
XLogP2.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.75
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-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine?
The IUPAC name of 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine (CID 70487845) is 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine.
What is the SMILES notation for 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine?
The canonical SMILES for 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine is CCC(C)CCCCNc1nnc(N)s1.
What is the InChIKey of 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine?
The InChIKey is MJXWHLWSMLUMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-3-8(2)6-4-5-7-12-10-14-13-9(11)15-10/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14).
What are the key properties of 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine?
2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine has a molecular weight of 228.36 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methylheptyl)-1,3,4-thiadiazole-2,5-diamine is sourced from PubChem (CID 70487845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).