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

C13H18IN5S — CID 111100736

IUPAC2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCc1ncsc1C/N=C(\N)NCCc1ccccn1.I
InChIInChI=1S/C13H17N5S.HI/c1-10-12(19-9-18-10)8-17-13(14)16-7-5-11-4-2-3-6-15-11;/h2-4,6,9H,5,7-8H2,1H3,(H3,14,16,17);1H
InChIKeyNBIOCWFMLZJIRF-UHFFFAOYSA-N
MW403.29 g/mol
LogP2.11
Rot. Bonds5

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

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111100736) has the molecular formula C13H18IN5S and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111100736
Molecular FormulaC13H18IN5S
Molecular Weight403.29 g/mol
Exact Mass403.03
IUPAC Name2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCc1ncsc1C/N=C(\N)NCCc1ccccn1.I
InChIInChI=1S/C13H17N5S.HI/c1-10-12(19-9-18-10)8-17-13(14)16-7-5-11-4-2-3-6-15-11;/h2-4,6,9H,5,7-8H2,1H3,(H3,14,16,17);1H
InChIKeyNBIOCWFMLZJIRF-UHFFFAOYSA-N
XLogP2.11
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 52.11
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

2-[(3-methyl-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111802397
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111806949
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111580606
1-(2-methylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110935746
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111073574
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111101364
2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
1-(2-pyridin-2-ylethyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816863

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111100736) is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is Cc1ncsc1C/N=C(\N)NCCc1ccccn1.I.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NBIOCWFMLZJIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S.HI/c1-10-12(19-9-18-10)8-17-13(14)16-7-5-11-4-2-3-6-15-11;/h2-4,6,9H,5,7-8H2,1H3,(H3,14,16,17);1H.
What are the key properties of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 403.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111100736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).