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

C19H29IN4OS — CID 109422383

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC(C)C)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H28N4OS.HI/c1-14(2)24-18-8-6-16(7-9-18)10-11-21-19(20-4)23(5)12-17-13-25-15(3)22-17;/h6-9,13-14H,10-12H2,1-5H3,(H,20,21);1H
InChIKeyXGHCOVANOIPAGP-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.11
Rot. Bonds7

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109422383) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID109422383
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC(C)C)cc1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H28N4OS.HI/c1-14(2)24-18-8-6-16(7-9-18)10-11-21-19(20-4)23(5)12-17-13-25-15(3)22-17;/h6-9,13-14H,10-12H2,1-5H3,(H,20,21);1H
InChIKeyXGHCOVANOIPAGP-UHFFFAOYSA-N
XLogP4.11
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(4-cyclopentyloxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424572
1,2-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422112
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109421549
3-[2-(3-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420709
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
CID 109421385
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-(3-ethoxy-4-methylpentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423873
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 109423421

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109422383) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC(C)C)cc1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is XGHCOVANOIPAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-14(2)24-18-8-6-16(7-9-18)10-11-21-19(20-4)23(5)12-17-13-25-15(3)22-17;/h6-9,13-14H,10-12H2,1-5H3,(H,20,21);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).