1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C14H25IN4S — CID 109468548

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cnc(C)s2)CCC1.I
InChIInChI=1S/C14H24N4S.HI/c1-4-14(6-5-7-14)10-18-13(15-3)17-9-12-8-16-11(2)19-12;/h8H,4-7,9-10H2,1-3H3,(H2,15,17,18);1H
InChIKeyZSPIUKGWUFRXHL-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.31
Rot. Bonds5

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 109468548) has the molecular formula C14H25IN4S and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID109468548
Molecular FormulaC14H25IN4S
Molecular Weight408.35 g/mol
Exact Mass408.08
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cnc(C)s2)CCC1.I
InChIInChI=1S/C14H24N4S.HI/c1-4-14(6-5-7-14)10-18-13(15-3)17-9-12-8-16-11(2)19-12;/h8H,4-7,9-10H2,1-3H3,(H2,15,17,18);1H
InChIKeyZSPIUKGWUFRXHL-UHFFFAOYSA-N
XLogP3.31
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227976
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111868293
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470178
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109470066
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109470292
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111580939
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416732
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109468743
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471054
2-methyl-1-(2-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111962006
1-[(1-ethylcyclobutyl)methyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 109469183
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469624

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 109468548) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2cnc(C)s2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZSPIUKGWUFRXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S.HI/c1-4-14(6-5-7-14)10-18-13(15-3)17-9-12-8-16-11(2)19-12;/h8H,4-7,9-10H2,1-3H3,(H2,15,17,18);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 408.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109468548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).