1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine

C11H22N4OS — CID 114163261

IUPAC1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine
SMILESCOCC(N)CCNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C11H22N4OS/c1-11(2,3)9-14-10(17-15-9)13-6-5-8(12)7-16-4/h8H,5-7,12H2,1-4H3,(H,13,14,15)
InChIKeyVRPQDTFCFCZIOS-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.61
Rot. Bonds6

About 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine

1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine (PubChem CID 114163261) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine
PubChem CID114163261
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine
SMILESCOCC(N)CCNc1nc(C(C)(C)C)ns1
InChIInChI=1S/C11H22N4OS/c1-11(2,3)9-14-10(17-15-9)13-6-5-8(12)7-16-4/h8H,5-7,12H2,1-4H3,(H,13,14,15)
InChIKeyVRPQDTFCFCZIOS-UHFFFAOYSA-N
XLogP1.61
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine?
The IUPAC name of 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine (CID 114163261) is 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine?
The canonical SMILES for 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine is COCC(N)CCNc1nc(C(C)(C)C)ns1.
What is the InChIKey of 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine?
The InChIKey is VRPQDTFCFCZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-11(2,3)9-14-10(17-15-9)13-6-5-8(12)7-16-4/h8H,5-7,12H2,1-4H3,(H,13,14,15).
What are the key properties of 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine?
1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine has a molecular weight of 258.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-methoxybutane-1,3-diamine is sourced from PubChem (CID 114163261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).