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

C18H27IN4O3S — CID 111832942

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)cs1.I
InChIInChI=1S/C18H26N4O3S.HI/c1-6-16-22-13(11-26-16)10-21-18(19-2)20-9-12-7-14(23-3)17(25-5)15(8-12)24-4;/h7-8,11H,6,9-10H2,1-5H3,(H2,19,20,21);1H
InChIKeyGCGOSHFLFBANDT-UHFFFAOYSA-N
MW506.41 g/mol
LogP3.21
Rot. Bonds8

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111832942) has the molecular formula C18H27IN4O3S and a molecular weight of 506.41 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111832942
Molecular FormulaC18H27IN4O3S
Molecular Weight506.41 g/mol
Exact Mass506.08
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1nc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)cs1.I
InChIInChI=1S/C18H26N4O3S.HI/c1-6-16-22-13(11-26-16)10-21-18(19-2)20-9-12-7-14(23-3)17(25-5)15(8-12)24-4;/h7-8,11H,6,9-10H2,1-5H3,(H2,19,20,21);1H
InChIKeyGCGOSHFLFBANDT-UHFFFAOYSA-N
XLogP3.21
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-methyl-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376536
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933529
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4,5-trimethoxyaniline
CID 60727820
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376633
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689018
(1S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 95180733
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377664

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111832942) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCc1nc(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)cs1.I.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GCGOSHFLFBANDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.HI/c1-6-16-22-13(11-26-16)10-21-18(19-2)20-9-12-7-14(23-3)17(25-5)15(8-12)24-4;/h7-8,11H,6,9-10H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 506.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111832942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).