1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C14H18IN3OS — CID 111045247

IUPAC1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2sccc2C)cc1.I
InChIInChI=1S/C14H17N3OS.HI/c1-10-7-8-19-13(10)9-16-14(15)17-11-3-5-12(18-2)6-4-11;/h3-8H,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyQAVHXMRJHJWVAK-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.61
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111045247) has the molecular formula C14H18IN3OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111045247
Molecular FormulaC14H18IN3OS
Molecular Weight403.29 g/mol
Exact Mass403.02
IUPAC Name1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2sccc2C)cc1.I
InChIInChI=1S/C14H17N3OS.HI/c1-10-7-8-19-13(10)9-16-14(15)17-11-3-5-12(18-2)6-4-11;/h3-8H,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyQAVHXMRJHJWVAK-UHFFFAOYSA-N
XLogP3.61
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.61
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-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111045272
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111817423
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78931955
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[(4-chloro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 110032873
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119120488

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111045247) is 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2sccc2C)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is QAVHXMRJHJWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS.HI/c1-10-7-8-19-13(10)9-16-14(15)17-11-3-5-12(18-2)6-4-11;/h3-8H,9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 403.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).