2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide

C18H29IN6S — CID 111492391

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1.I
InChIInChI=1S/C18H28N6S.HI/c1-14(16-9-6-5-7-10-16)21-18(19-11-8-12-25-4)20-13-17-23-22-15(2)24(17)3;/h5-7,9-10,14H,8,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyMQFJQVHVNLKJGC-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.29
Rot. Bonds8

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 111492391) has the molecular formula C18H29IN6S and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID111492391
Molecular FormulaC18H29IN6S
Molecular Weight488.44 g/mol
Exact Mass488.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1.I
InChIInChI=1S/C18H28N6S.HI/c1-14(16-9-6-5-7-10-16)21-18(19-11-8-12-25-4)20-13-17-23-22-15(2)24(17)3;/h5-7,9-10,14H,8,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyMQFJQVHVNLKJGC-UHFFFAOYSA-N
XLogP3.29
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111842367
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111767844
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111767845
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541787
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(1-phenylethyl)guanidine
CID 111754089
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111841786
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 111754071
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492422
1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541147
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide (CID 111492391) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide is CSCCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is MQFJQVHVNLKJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S.HI/c1-14(16-9-6-5-7-10-16)21-18(19-11-8-12-25-4)20-13-17-23-22-15(2)24(17)3;/h5-7,9-10,14H,8,11-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111492391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).