1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C16H18N4S — CID 111893167

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C#N)cc1)NCc1sccc1C
InChIInChI=1S/C16H18N4S/c1-12-7-8-21-15(12)11-20-16(18-2)19-10-14-5-3-13(9-17)4-6-14/h3-8H,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyDUXBTAAORWPUPM-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.79
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893167) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893167
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C#N)cc1)NCc1sccc1C
InChIInChI=1S/C16H18N4S/c1-12-7-8-21-15(12)11-20-16(18-2)19-10-14-5-3-13(9-17)4-6-14/h3-8H,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyDUXBTAAORWPUPM-UHFFFAOYSA-N
XLogP2.79
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.79
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'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111893773
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111893367
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111893857
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893577
1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957084
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892345

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893167) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(C#N)cc1)NCc1sccc1C.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is DUXBTAAORWPUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-7-8-21-15(12)11-20-16(18-2)19-10-14-5-3-13(9-17)4-6-14/h3-8H,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 298.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).