1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide

C16H31IN4S — CID 111212326

IUPAC1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/Cc1scnc1C)NCC.I
InChIInChI=1S/C16H30N4S.HI/c1-5-7-8-9-10-13(3)20-16(17-6-2)18-11-15-14(4)19-12-21-15;/h12-13H,5-11H2,1-4H3,(H2,17,18,20);1H
InChIKeyVCHUOYRLZYSOFH-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.48
Rot. Bonds9

About 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide

1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212326) has the molecular formula C16H31IN4S and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212326
Molecular FormulaC16H31IN4S
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/Cc1scnc1C)NCC.I
InChIInChI=1S/C16H30N4S.HI/c1-5-7-8-9-10-13(3)20-16(17-6-2)18-11-15-14(4)19-12-21-15;/h12-13H,5-11H2,1-4H3,(H2,17,18,20);1H
InChIKeyVCHUOYRLZYSOFH-UHFFFAOYSA-N
XLogP4.48
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111402146
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111247047
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111628755
1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
1-ethyl-3-heptan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111195830
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195887
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111611442
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111195810
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide (CID 111212326) is 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/Cc1scnc1C)NCC.I.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is VCHUOYRLZYSOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S.HI/c1-5-7-8-9-10-13(3)20-16(17-6-2)18-11-15-14(4)19-12-21-15;/h12-13H,5-11H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 438.42 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).