3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine

C13H23N3S2 — CID 81451493

IUPAC3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(C2(C)CCCS2)s1
InChIInChI=1S/C13H23N3S2/c1-3-8-14-9-4-6-11-15-16-12(18-11)13(2)7-5-10-17-13/h14H,3-10H2,1-2H3
InChIKeyKVNODHMSYYQWHP-UHFFFAOYSA-N
MW285.48 g/mol
LogP3.21
Rot. Bonds7

About 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine

3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 81451493) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID81451493
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC Name3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(C2(C)CCCS2)s1
InChIInChI=1S/C13H23N3S2/c1-3-8-14-9-4-6-11-15-16-12(18-11)13(2)7-5-10-17-13/h14H,3-10H2,1-2H3
InChIKeyKVNODHMSYYQWHP-UHFFFAOYSA-N
XLogP3.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine 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 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (CID 81451493) is 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(C2(C)CCCS2)s1.
What is the InChIKey of 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is KVNODHMSYYQWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-3-8-14-9-4-6-11-15-16-12(18-11)13(2)7-5-10-17-13/h14H,3-10H2,1-2H3.
What are the key properties of 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 285.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylthiolan-2-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 81451493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).