2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride

C13H23Cl3N6S — CID 13499372

IUPAC2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\CCCc1cnc[nH]1)NCCCc1nccs1
InChIInChI=1S/C13H20N6S.3ClH/c14-13(17-5-1-3-11-9-15-10-19-11)18-6-2-4-12-16-7-8-20-12;;;/h7-10H,1-6H2,(H,15,19)(H3,14,17,18);3*1H
InChIKeyVCRJRSTZQVWLFB-UHFFFAOYSA-N
MW401.80 g/mol
LogP2.60
Rot. Bonds8

About 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride

2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride (PubChem CID 13499372) has the molecular formula C13H23Cl3N6S and a molecular weight of 401.80 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride
PubChem CID13499372
Molecular FormulaC13H23Cl3N6S
Molecular Weight401.80 g/mol
Exact Mass400.08
IUPAC Name2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride
SMILESCl.Cl.Cl.N/C(=N\CCCc1cnc[nH]1)NCCCc1nccs1
InChIInChI=1S/C13H20N6S.3ClH/c14-13(17-5-1-3-11-9-15-10-19-11)18-6-2-4-12-16-7-8-20-12;;;/h7-10H,1-6H2,(H,15,19)(H3,14,17,18);3*1H
InChIKeyVCRJRSTZQVWLFB-UHFFFAOYSA-N
XLogP2.60
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride 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 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride (CID 13499372) is 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride is Cl.Cl.Cl.N/C(=N\CCCc1cnc[nH]1)NCCCc1nccs1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride?
The InChIKey is VCRJRSTZQVWLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S.3ClH/c14-13(17-5-1-3-11-9-15-10-19-11)18-6-2-4-12-16-7-8-20-12;;;/h7-10H,1-6H2,(H,15,19)(H3,14,17,18);3*1H.
What are the key properties of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride?
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride has a molecular weight of 401.80 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;trihydrochloride is sourced from PubChem (CID 13499372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).