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

C16H23IN4S — CID 111191273

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCCc2ccccn2)s1.I
InChIInChI=1S/C16H22N4S.HI/c1-3-14-7-8-15(21-14)12-20-16(17-2)19-11-9-13-6-4-5-10-18-13;/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,19,20);1H
InChIKeyPBKZVFSCDLFHMS-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.23
Rot. Bonds6

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

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111191273) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111191273
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCCc2ccccn2)s1.I
InChIInChI=1S/C16H22N4S.HI/c1-3-14-7-8-15(21-14)12-20-16(17-2)19-11-9-13-6-4-5-10-18-13;/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,19,20);1H
InChIKeyPBKZVFSCDLFHMS-UHFFFAOYSA-N
XLogP3.23
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.23
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

2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111958048
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111964356
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339154
1-[2-(diethylamino)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191845
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401497
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192181

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111191273) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCCc2ccccn2)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is PBKZVFSCDLFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-3-14-7-8-15(21-14)12-20-16(17-2)19-11-9-13-6-4-5-10-18-13;/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,19,20);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111191273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).