5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine

C6H12N4S — CID 66279643

IUPAC5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine
SMILESCCC(C)Nc1nc(N)ns1
InChIInChI=1S/C6H12N4S/c1-3-4(2)8-6-9-5(7)10-11-6/h4H,3H2,1-2H3,(H3,7,8,9,10)
InChIKeyCGFITOCNRJDVMK-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.33
Rot. Bonds3

About 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine

5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 66279643) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine
PubChem CID66279643
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine
SMILESCCC(C)Nc1nc(N)ns1
InChIInChI=1S/C6H12N4S/c1-3-4(2)8-6-9-5(7)10-11-6/h4H,3H2,1-2H3,(H3,7,8,9,10)
InChIKeyCGFITOCNRJDVMK-UHFFFAOYSA-N
XLogP1.33
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine (CID 66279643) is 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine is CCC(C)Nc1nc(N)ns1.
What is the InChIKey of 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is CGFITOCNRJDVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-3-4(2)8-6-9-5(7)10-11-6/h4H,3H2,1-2H3,(H3,7,8,9,10).
What are the key properties of 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine?
5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 172.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butan-2-yl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 66279643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).