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

C14H17N3S — CID 111045272

IUPAC1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2sccc2C)cc1
InChIInChI=1S/C14H17N3S/c1-10-3-5-12(6-4-10)17-14(15)16-9-13-11(2)7-8-18-13/h3-8H,9H2,1-2H3,(H3,15,16,17)
InChIKeyCPOZCRNPXGSUAZ-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.29
Rot. Bonds3

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

1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111045272) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111045272
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2sccc2C)cc1
InChIInChI=1S/C14H17N3S/c1-10-3-5-12(6-4-10)17-14(15)16-9-13-11(2)7-8-18-13/h3-8H,9H2,1-2H3,(H3,15,16,17)
InChIKeyCPOZCRNPXGSUAZ-UHFFFAOYSA-N
XLogP3.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045247
1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78931955
1-cyclopropyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78989976
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145
2-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024839
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
2-[[amino-(4-methylanilino)methylidene]amino]-N-phenylacetamide
CID 111073641
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111045272) is 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2sccc2C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is CPOZCRNPXGSUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-3-5-12(6-4-10)17-14(15)16-9-13-11(2)7-8-18-13/h3-8H,9H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 259.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111045272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).