1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C18H25IN4S — CID 111191603

IUPAC1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCCc1ccccn1.I
InChIInChI=1S/C18H24N4S.HI/c1-3-19-18(21-13-11-16-6-4-5-12-20-16)22-14-15-7-9-17(23-2)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyIODRBMSCVCWRTQ-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.72
Rot. Bonds7

About 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111191603) has the molecular formula C18H25IN4S and a molecular weight of 456.40 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111191603
Molecular FormulaC18H25IN4S
Molecular Weight456.40 g/mol
Exact Mass456.08
IUPAC Name1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(SC)cc1)NCCc1ccccn1.I
InChIInChI=1S/C18H24N4S.HI/c1-3-19-18(21-13-11-16-6-4-5-12-20-16)22-14-15-7-9-17(23-2)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyIODRBMSCVCWRTQ-UHFFFAOYSA-N
XLogP3.72
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191622
2-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193947
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
2-[(2,6-difluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 75496465
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192390
1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111191603) is 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(SC)cc1)NCCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IODRBMSCVCWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S.HI/c1-3-19-18(21-13-11-16-6-4-5-12-20-16)22-14-15-7-9-17(23-2)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 456.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111191603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).