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

C16H23IN4O2S — CID 111524651

IUPAC1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ncc(C)s1.I
InChIInChI=1S/C16H22N4O2S.HI/c1-4-17-16(20-10-15-18-8-11(2)23-15)19-9-12-5-6-14(22-3)13(21)7-12;/h5-8,21H,4,9-10H2,1-3H3,(H2,17,19,20);1H
InChIKeySWEGZXPSMDVQBZ-UHFFFAOYSA-N
MW462.36 g/mol
LogP3.04
Rot. Bonds6

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

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111524651) has the molecular formula C16H23IN4O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111524651
Molecular FormulaC16H23IN4O2S
Molecular Weight462.36 g/mol
Exact Mass462.06
IUPAC Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ncc(C)s1.I
InChIInChI=1S/C16H22N4O2S.HI/c1-4-17-16(20-10-15-18-8-11(2)23-15)19-9-12-5-6-14(22-3)13(21)7-12;/h5-8,21H,4,9-10H2,1-3H3,(H2,17,19,20);1H
InChIKeySWEGZXPSMDVQBZ-UHFFFAOYSA-N
XLogP3.04
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.04
H-Bond Donors ≤ 53
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-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111987816
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525504
N-[5-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111523967
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522544
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111524987
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522244
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523068
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111523152
1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111522283
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524797

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111524651) is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ncc(C)s1.I.
What is the InChIKey of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SWEGZXPSMDVQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.HI/c1-4-17-16(20-10-15-18-8-11(2)23-15)19-9-12-5-6-14(22-3)13(21)7-12;/h5-8,21H,4,9-10H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111524651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).