2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H23IN4OS — CID 111260114

IUPAC2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC(C)C)nc1)NCc1cccs1.I
InChIInChI=1S/C16H22N4OS.HI/c1-12(2)21-15-7-6-13(9-18-15)10-19-16(17-3)20-11-14-5-4-8-22-14;/h4-9,12H,10-11H2,1-3H3,(H2,17,19,20);1H
InChIKeyPVSXNCZFJYISJZ-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.41
Rot. Bonds6

About 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260114) has the molecular formula C16H23IN4OS and a molecular weight of 446.36 g/mol. Its IUPAC name is 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260114
Molecular FormulaC16H23IN4OS
Molecular Weight446.36 g/mol
Exact Mass446.06
IUPAC Name2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC(C)C)nc1)NCc1cccs1.I
InChIInChI=1S/C16H22N4OS.HI/c1-12(2)21-15-7-6-13(9-18-15)10-19-16(17-3)20-11-14-5-4-8-22-14;/h4-9,12H,10-11H2,1-3H3,(H2,17,19,20);1H
InChIKeyPVSXNCZFJYISJZ-UHFFFAOYSA-N
XLogP3.41
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.41
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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111131445
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111233350
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111284804
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111353593
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111218040
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111202879
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111353594
2-methyl-1-(2-methylsulfanylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111343707
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111202880
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111691481
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111602999
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268429

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260114) is 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OC(C)C)nc1)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PVSXNCZFJYISJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.HI/c1-12(2)21-15-7-6-13(9-18-15)10-19-16(17-3)20-11-14-5-4-8-22-14;/h4-9,12H,10-11H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).