5-N-butyl-1,2,4-thiadiazole-3,5-diamine

C6H12N4S — CID 2803931

IUPAC5-N-butyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCNc1nc(N)ns1
InChIInChI=1S/C6H12N4S/c1-2-3-4-8-6-9-5(7)10-11-6/h2-4H2,1H3,(H3,7,8,9,10)
InChIKeyIWYDKWUCEYZENO-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.33
Rot. Bonds4

About 5-N-butyl-1,2,4-thiadiazole-3,5-diamine

5-N-butyl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 2803931) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 5-N-butyl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-1,2,4-thiadiazole-3,5-diamine
PubChem CID2803931
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name5-N-butyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCNc1nc(N)ns1
InChIInChI=1S/C6H12N4S/c1-2-3-4-8-6-9-5(7)10-11-6/h2-4H2,1H3,(H3,7,8,9,10)
InChIKeyIWYDKWUCEYZENO-UHFFFAOYSA-N
XLogP1.33
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N-butyl-1,2,4-thiadiazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N,5-N-diethyl-1,2,4-thiadiazole-3,5-diamine
CID 44452499
3-(Pyrrolidin-1-yl)-1,2,4-thiadiazol-5-amine
CID 28908331
5-N-ethyl-1,2,4-thiadiazole-3,5-diamine
CID 55281762
5-N-propyl-1,2,4-thiadiazole-3,5-diamine
CID 65440648
3-methyl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269099
5-N-cyclohexyl-1,2,4-thiadiazole-3,5-diamine
CID 66279204
5-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole-3,5-diamine
CID 66280544
5-N-(4,4,4-trifluorobutan-2-yl)-1,2,4-thiadiazole-3,5-diamine
CID 105939502
5-N-(2,2,3,3-tetrafluoropropyl)-1,2,4-thiadiazole-3,5-diamine
CID 106296012
5-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazole-3,5-diamine
CID 115522982
5-N-(5,5,5-trifluoropentyl)-1,2,4-thiadiazole-3,5-diamine
CID 115522983
5-N-(3-fluoropropyl)-1,2,4-thiadiazole-3,5-diamine
CID 126976305

Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-butyl-1,2,4-thiadiazole-3,5-diamine (CID 2803931) is 5-N-butyl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-butyl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-butyl-1,2,4-thiadiazole-3,5-diamine is CCCCNc1nc(N)ns1.
What is the InChIKey of 5-N-butyl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is IWYDKWUCEYZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-2-3-4-8-6-9-5(7)10-11-6/h2-4H2,1H3,(H3,7,8,9,10).
What are the key properties of 5-N-butyl-1,2,4-thiadiazole-3,5-diamine?
5-N-butyl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 172.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 2803931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).