2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C19H24ClIN4S — CID 111557822

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C19H23ClN4S.HI/c1-2-21-18(23-13-15-8-9-17(20)22-12-15)24-14-19(10-11-19)25-16-6-4-3-5-7-16;/h3-9,12H,2,10-11,13-14H2,1H3,(H2,21,23,24);1H
InChIKeyIEOBSPWLCFVTML-UHFFFAOYSA-N
MW502.85 g/mol
LogP4.73
Rot. Bonds7

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557822) has the molecular formula C19H24ClIN4S and a molecular weight of 502.85 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557822
Molecular FormulaC19H24ClIN4S
Molecular Weight502.85 g/mol
Exact Mass502.05
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C19H23ClN4S.HI/c1-2-21-18(23-13-15-8-9-17(20)22-12-15)24-14-19(10-11-19)25-16-6-4-3-5-7-16;/h3-9,12H,2,10-11,13-14H2,1H3,(H2,21,23,24);1H
InChIKeyIEOBSPWLCFVTML-UHFFFAOYSA-N
XLogP4.73
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.85
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111557101
1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111557440
3-[[[ethylamino-[(1-phenylsulfanylcyclopropyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111557102
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097
1-[(2-chlorophenyl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111174372
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430944
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625259
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557822) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is IEOBSPWLCFVTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4S.HI/c1-2-21-18(23-13-15-8-9-17(20)22-12-15)24-14-19(10-11-19)25-16-6-4-3-5-7-16;/h3-9,12H,2,10-11,13-14H2,1H3,(H2,21,23,24);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 502.85 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).