1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C19H22IN5S — CID 110969621

IUPAC1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(-c2ccccc2)n1)NCc1ccccn1.I
InChIInChI=1S/C19H21N5S.HI/c1-2-20-19(22-12-16-10-6-7-11-21-16)23-13-17-14-25-18(24-17)15-8-4-3-5-9-15;/h3-11,14H,2,12-13H2,1H3,(H2,20,22,23);1H
InChIKeyJBXPTBCRDDCTQS-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.08
Rot. Bonds6

About 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110969621) has the molecular formula C19H22IN5S and a molecular weight of 479.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110969621
Molecular FormulaC19H22IN5S
Molecular Weight479.39 g/mol
Exact Mass479.06
IUPAC Name1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(-c2ccccc2)n1)NCc1ccccn1.I
InChIInChI=1S/C19H21N5S.HI/c1-2-20-19(22-12-16-10-6-7-11-21-16)23-13-17-14-25-18(24-17)15-8-4-3-5-9-15;/h3-11,14H,2,12-13H2,1H3,(H2,20,22,23);1H
InChIKeyJBXPTBCRDDCTQS-UHFFFAOYSA-N
XLogP4.08
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.08
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'}

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Related Compounds

1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547376
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970187
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 110978320
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 110978321
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384967
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015061
4-[[[ethylamino-[(2-phenyl-1,3-thiazol-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873046
1-ethyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377459
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971373
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111406223
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111314203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110969621) is 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1csc(-c2ccccc2)n1)NCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JBXPTBCRDDCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S.HI/c1-2-20-19(22-12-16-10-6-7-11-21-16)23-13-17-14-25-18(24-17)15-8-4-3-5-9-15;/h3-11,14H,2,12-13H2,1H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 479.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110969621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).