1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C22H35IN4O2S — CID 111836914

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2nc(C(C)(C)C)cs2)cc1OCC.I
InChIInChI=1S/C22H34N4O2S.HI/c1-7-27-17-10-9-16(13-18(17)28-8-2)11-12-24-21(23-6)25-14-20-26-19(15-29-20)22(3,4)5;/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H2,23,24,25);1H
InChIKeyNTGVUMCNQYMKRR-UHFFFAOYSA-N
MW546.52 g/mol
LogP4.76
Rot. Bonds9

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111836914) has the molecular formula C22H35IN4O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111836914
Molecular FormulaC22H35IN4O2S
Molecular Weight546.52 g/mol
Exact Mass546.15
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CCN/C(=N/C)NCc2nc(C(C)(C)C)cs2)cc1OCC.I
InChIInChI=1S/C22H34N4O2S.HI/c1-7-27-17-10-9-16(13-18(17)28-8-2)11-12-24-21(23-6)25-14-20-26-19(15-29-20)22(3,4)5;/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H2,23,24,25);1H
InChIKeyNTGVUMCNQYMKRR-UHFFFAOYSA-N
XLogP4.76
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111836197
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616554
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610043
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245766
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111839420
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111836914) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(CCN/C(=N/C)NCc2nc(C(C)(C)C)cs2)cc1OCC.I.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NTGVUMCNQYMKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S.HI/c1-7-27-17-10-9-16(13-18(17)28-8-2)11-12-24-21(23-6)25-14-20-26-19(15-29-20)22(3,4)5;/h9-10,13,15H,7-8,11-12,14H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 546.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111836914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).