3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine

C13H18N4S — CID 143676361

IUPAC3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine
SMILESCC(N)C(C)Nc1nc(Cc2ccccc2)ns1
InChIInChI=1S/C13H18N4S/c1-9(14)10(2)15-13-16-12(17-18-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8,14H2,1-2H3,(H,15,16,17)
InChIKeyUXFSDODMGFHCBY-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.28
Rot. Bonds5

About 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine

3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine (PubChem CID 143676361) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine
PubChem CID143676361
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine
SMILESCC(N)C(C)Nc1nc(Cc2ccccc2)ns1
InChIInChI=1S/C13H18N4S/c1-9(14)10(2)15-13-16-12(17-18-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8,14H2,1-2H3,(H,15,16,17)
InChIKeyUXFSDODMGFHCBY-UHFFFAOYSA-N
XLogP2.28
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine?
The IUPAC name of 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine (CID 143676361) is 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine.
What is the SMILES notation for 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine?
The canonical SMILES for 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine is CC(N)C(C)Nc1nc(Cc2ccccc2)ns1.
What is the InChIKey of 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine?
The InChIKey is UXFSDODMGFHCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9(14)10(2)15-13-16-12(17-18-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8,14H2,1-2H3,(H,15,16,17).
What are the key properties of 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine?
3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine has a molecular weight of 262.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-benzyl-1,2,4-thiadiazol-5-yl)butane-2,3-diamine is sourced from PubChem (CID 143676361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).