1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C16H23IN4OS — CID 111939412

IUPAC1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1ncc(C)c(OC)c1C.I
InChIInChI=1S/C16H22N4OS.HI/c1-11-7-18-14(12(2)15(11)21-4)9-20-16(17-3)19-8-13-5-6-22-10-13;/h5-7,10H,8-9H2,1-4H3,(H2,17,19,20);1H
InChIKeyHESBOZNUGMEKPW-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.25
Rot. Bonds5

About 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939412) has the molecular formula C16H23IN4OS and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939412
Molecular FormulaC16H23IN4OS
Molecular Weight446.36 g/mol
Exact Mass446.06
IUPAC Name1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1ncc(C)c(OC)c1C.I
InChIInChI=1S/C16H22N4OS.HI/c1-11-7-18-14(12(2)15(11)21-4)9-20-16(17-3)19-8-13-5-6-22-10-13;/h5-7,10H,8-9H2,1-4H3,(H2,17,19,20);1H
InChIKeyHESBOZNUGMEKPW-UHFFFAOYSA-N
XLogP3.25
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.25
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-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892895
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111248512
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170283
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940466
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471729
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295849
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204308
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
CID 111710125

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939412) is 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCc1ncc(C)c(OC)c1C.I.
What is the InChIKey of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is HESBOZNUGMEKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.HI/c1-11-7-18-14(12(2)15(11)21-4)9-20-16(17-3)19-8-13-5-6-22-10-13;/h5-7,10H,8-9H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).