N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine

C13H26N4S — CID 113410257

IUPACN'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1snnc1C(C)(C)C
InChIInChI=1S/C13H26N4S/c1-5-7-14-8-6-9-15-10-11-12(13(2,3)4)16-17-18-11/h14-15H,5-10H2,1-4H3
InChIKeyYAHPKIOKEFMXTN-UHFFFAOYSA-N
MW270.45 g/mol
LogP2.31
Rot. Bonds8

About N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine

N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine (PubChem CID 113410257) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine
PubChem CID113410257
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC NameN'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1snnc1C(C)(C)C
InChIInChI=1S/C13H26N4S/c1-5-7-14-8-6-9-15-10-11-12(13(2,3)4)16-17-18-11/h14-15H,5-10H2,1-4H3
InChIKeyYAHPKIOKEFMXTN-UHFFFAOYSA-N
XLogP2.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
The IUPAC name of N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine (CID 113410257) is N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine is CCCNCCCNCc1snnc1C(C)(C)C.
What is the InChIKey of N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
The InChIKey is YAHPKIOKEFMXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-5-7-14-8-6-9-15-10-11-12(13(2,3)4)16-17-18-11/h14-15H,5-10H2,1-4H3.
What are the key properties of N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine has a molecular weight of 270.45 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-tert-butylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine is sourced from PubChem (CID 113410257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).