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

C9H17N3S — CID 65267453

IUPAC3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCCC(C)C)n1
InChIInChI=1S/C9H17N3S/c1-7(2)5-4-6-10-9-11-8(3)12-13-9/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyXTOILLALULVTHL-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.69
Rot. Bonds5

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

3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65267453) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine
PubChem CID65267453
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(NCCCC(C)C)n1
InChIInChI=1S/C9H17N3S/c1-7(2)5-4-6-10-9-11-8(3)12-13-9/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyXTOILLALULVTHL-UHFFFAOYSA-N
XLogP2.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.69
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 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine (CID 65267453) is 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine is Cc1nsc(NCCCC(C)C)n1.
What is the InChIKey of 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is XTOILLALULVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-7(2)5-4-6-10-9-11-8(3)12-13-9/h7H,4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine?
3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 199.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylpentyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).