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

C13H20N6S2 — CID 13499367

IUPAC2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCSCc1nccs1
InChIInChI=1S/C13H20N6S2/c14-13(17-3-1-2-11-8-15-10-19-11)18-4-6-20-9-12-16-5-7-21-12/h5,7-8,10H,1-4,6,9H2,(H,15,19)(H3,14,17,18)
InChIKeyHCTANHXLYQNUQZ-UHFFFAOYSA-N
MW324.48 g/mol
LogP1.64
Rot. Bonds9

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

2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 13499367) has the molecular formula C13H20N6S2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID13499367
Molecular FormulaC13H20N6S2
Molecular Weight324.48 g/mol
Exact Mass324.12
IUPAC Name2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCSCc1nccs1
InChIInChI=1S/C13H20N6S2/c14-13(17-3-1-2-11-8-15-10-19-11)18-4-6-20-9-12-16-5-7-21-12/h5,7-8,10H,1-4,6,9H2,(H,15,19)(H3,14,17,18)
InChIKeyHCTANHXLYQNUQZ-UHFFFAOYSA-N
XLogP1.64
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine 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-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 13499367) is 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCSCc1nccs1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is HCTANHXLYQNUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S2/c14-13(17-3-1-2-11-8-15-10-19-11)18-4-6-20-9-12-16-5-7-21-12/h5,7-8,10H,1-4,6,9H2,(H,15,19)(H3,14,17,18).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 324.48 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propyl]-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 13499367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).