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

C16H24IN5S — CID 111098814

IUPAC2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCc1csc(CCCC/N=C(\N)NCCc2ccccn2)n1.I
InChIInChI=1S/C16H23N5S.HI/c1-13-12-22-15(21-13)7-3-5-10-19-16(17)20-11-8-14-6-2-4-9-18-14;/h2,4,6,9,12H,3,5,7-8,10-11H2,1H3,(H3,17,19,20);1H
InChIKeyTZDIUSZROGGGNW-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.93
Rot. Bonds8

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

2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111098814) has the molecular formula C16H24IN5S and a molecular weight of 445.37 g/mol. Its IUPAC name is 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111098814
Molecular FormulaC16H24IN5S
Molecular Weight445.37 g/mol
Exact Mass445.08
IUPAC Name2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCc1csc(CCCC/N=C(\N)NCCc2ccccn2)n1.I
InChIInChI=1S/C16H23N5S.HI/c1-13-12-22-15(21-13)7-3-5-10-19-16(17)20-11-8-14-6-2-4-9-18-14;/h2,4,6,9,12H,3,5,7-8,10-11H2,1H3,(H3,17,19,20);1H
InChIKeyTZDIUSZROGGGNW-UHFFFAOYSA-N
XLogP2.93
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
1-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111806949
2-(4,4-dimethylpentyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111637947
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844
2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111769363
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
2-(3-phenoxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111036934
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111098814) is 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is Cc1csc(CCCC/N=C(\N)NCCc2ccccn2)n1.I.
What is the InChIKey of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is TZDIUSZROGGGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.HI/c1-13-12-22-15(21-13)7-3-5-10-19-16(17)20-11-8-14-6-2-4-9-18-14;/h2,4,6,9,12H,3,5,7-8,10-11H2,1H3,(H3,17,19,20);1H.
What are the key properties of 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111098814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).