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

C8H16N4OS — CID 106154565

IUPAC4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine
SMILESCOCC(CCN)Nc1nc(C)ns1
InChIInChI=1S/C8H16N4OS/c1-6-10-8(14-12-6)11-7(3-4-9)5-13-2/h7H,3-5,9H2,1-2H3,(H,10,11,12)
InChIKeyKOLJJARIQTTXDM-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.62
Rot. Bonds6

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

4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine (PubChem CID 106154565) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine.

Molecular Properties

Compound Name4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine
PubChem CID106154565
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine
SMILESCOCC(CCN)Nc1nc(C)ns1
InChIInChI=1S/C8H16N4OS/c1-6-10-8(14-12-6)11-7(3-4-9)5-13-2/h7H,3-5,9H2,1-2H3,(H,10,11,12)
InChIKeyKOLJJARIQTTXDM-UHFFFAOYSA-N
XLogP0.62
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine?
The IUPAC name of 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine (CID 106154565) is 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine.
What is the SMILES notation for 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine?
The canonical SMILES for 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine is COCC(CCN)Nc1nc(C)ns1.
What is the InChIKey of 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine?
The InChIKey is KOLJJARIQTTXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6-10-8(14-12-6)11-7(3-4-9)5-13-2/h7H,3-5,9H2,1-2H3,(H,10,11,12).
What are the key properties of 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine?
4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine has a molecular weight of 216.31 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine is sourced from PubChem (CID 106154565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).