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

C18H27IN4S — CID 111649431

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H26N4S.HI/c1-5-19-18(21-11-17-15(4)22-12-23-17)20-7-6-16-9-13(2)8-14(3)10-16;/h8-10,12H,5-7,11H2,1-4H3,(H2,19,20,21);1H
InChIKeyDANJBGCSPFGIGC-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.98
Rot. Bonds6

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

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111649431) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111649431
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C18H26N4S.HI/c1-5-19-18(21-11-17-15(4)22-12-23-17)20-7-6-16-9-13(2)8-14(3)10-16;/h8-10,12H,5-7,11H2,1-4H3,(H2,19,20,21);1H
InChIKeyDANJBGCSPFGIGC-UHFFFAOYSA-N
XLogP3.98
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.98
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

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111589774
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 75375903
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111389433
3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670184
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
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-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111247047
N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111648717
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111983648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111649431) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1scnc1C)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DANJBGCSPFGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-5-19-18(21-11-17-15(4)22-12-23-17)20-7-6-16-9-13(2)8-14(3)10-16;/h8-10,12H,5-7,11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111649431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).