N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine

C12H24N4S — CID 113410225

IUPACN'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1snnc1C(C)C
InChIInChI=1S/C12H24N4S/c1-4-6-13-7-5-8-14-9-11-12(10(2)3)15-16-17-11/h10,13-14H,4-9H2,1-3H3
InChIKeyXKHVIIDHQJJHGM-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.14
Rot. Bonds9

About N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine

N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine (PubChem CID 113410225) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine
PubChem CID113410225
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC NameN'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1snnc1C(C)C
InChIInChI=1S/C12H24N4S/c1-4-6-13-7-5-8-14-9-11-12(10(2)3)15-16-17-11/h10,13-14H,4-9H2,1-3H3
InChIKeyXKHVIIDHQJJHGM-UHFFFAOYSA-N
XLogP2.14
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
The IUPAC name of N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine (CID 113410225) is N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine is CCCNCCCNCc1snnc1C(C)C.
What is the InChIKey of N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
The InChIKey is XKHVIIDHQJJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-4-6-13-7-5-8-14-9-11-12(10(2)3)15-16-17-11/h10,13-14H,4-9H2,1-3H3.
What are the key properties of N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine?
N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine has a molecular weight of 256.42 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-propan-2-ylthiadiazol-5-yl)methyl]-N-propylpropane-1,3-diamine is sourced from PubChem (CID 113410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).