2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C13H25IN4S — CID 111772889

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCC(C)C.I
InChIInChI=1S/C13H24N4S.HI/c1-6-14-13(15-7-9(2)3)16-8-12-10(4)17-11(5)18-12;/h9H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeyOUZQSFIFEUOPPK-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.09
Rot. Bonds5

About 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111772889) has the molecular formula C13H25IN4S and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111772889
Molecular FormulaC13H25IN4S
Molecular Weight396.34 g/mol
Exact Mass396.08
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sc(C)nc1C)NCC(C)C.I
InChIInChI=1S/C13H24N4S.HI/c1-6-14-13(15-7-9(2)3)16-8-12-10(4)17-11(5)18-12;/h9H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeyOUZQSFIFEUOPPK-UHFFFAOYSA-N
XLogP3.09
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.09
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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111772100
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111987258
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774809
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772237
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111775027
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111777015
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111774502
2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119163270
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111763378
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111774626
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771785
1-[2-(4-chlorophenoxy)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 111775824

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111772889) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1sc(C)nc1C)NCC(C)C.I.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is OUZQSFIFEUOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.HI/c1-6-14-13(15-7-9(2)3)16-8-12-10(4)17-11(5)18-12;/h9H,6-8H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 396.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111772889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).