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

C20H31IN4OS — CID 111835642

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-6-21-19(23-13-15-7-9-16(25-5)10-8-15)22-12-11-18-24-17(14-26-18)20(2,3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyJKPCQYWEJDHHOV-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.36
Rot. Bonds7

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

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111835642) has the molecular formula C20H31IN4OS and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111835642
Molecular FormulaC20H31IN4OS
Molecular Weight502.47 g/mol
Exact Mass502.13
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C20H30N4OS.HI/c1-6-21-19(23-13-15-7-9-16(25-5)10-8-15)22-12-11-18-24-17(14-26-18)20(2,3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyJKPCQYWEJDHHOV-UHFFFAOYSA-N
XLogP4.36
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111835703
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111836015
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111977765
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111548101
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689173
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688207
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689174
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615011
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689982
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111170478

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111835642) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCCc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JKPCQYWEJDHHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS.HI/c1-6-21-19(23-13-15-7-9-16(25-5)10-8-15)22-12-11-18-24-17(14-26-18)20(2,3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111835642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).