1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C19H26N6S — CID 111531039

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCCn2cnc3ccccc32)s1
InChIInChI=1S/C19H26N6S/c1-3-15-13-23-18(26-15)9-11-22-19(20-2)21-10-6-12-25-14-24-16-7-4-5-8-17(16)25/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyKFZHTBMABPKJJO-UHFFFAOYSA-N
MW370.53 g/mol
LogP2.85
Rot. Bonds8

About 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111531039) has the molecular formula C19H26N6S and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111531039
Molecular FormulaC19H26N6S
Molecular Weight370.53 g/mol
Exact Mass370.19
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCCn2cnc3ccccc32)s1
InChIInChI=1S/C19H26N6S/c1-3-15-13-23-18(26-15)9-11-22-19(20-2)21-10-6-12-25-14-24-16-7-4-5-8-17(16)25/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyKFZHTBMABPKJJO-UHFFFAOYSA-N
XLogP2.85
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111516386
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111514406
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248386
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111532098
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602829
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996918
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111531039) is 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCCCn2cnc3ccccc32)s1.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is KFZHTBMABPKJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S/c1-3-15-13-23-18(26-15)9-11-22-19(20-2)21-10-6-12-25-14-24-16-7-4-5-8-17(16)25/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 370.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111531039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).