2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine

C14H17N3S — CID 65243538

IUPAC2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine
SMILESCc1cc(C/N=C(\N)Nc2ccccc2)sc1C
InChIInChI=1S/C14H17N3S/c1-10-8-13(18-11(10)2)9-16-14(15)17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17)
InChIKeyPDCMLRISQKZYDB-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.29
Rot. Bonds3

About 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine

2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine (PubChem CID 65243538) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine
PubChem CID65243538
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine
SMILESCc1cc(C/N=C(\N)Nc2ccccc2)sc1C
InChIInChI=1S/C14H17N3S/c1-10-8-13(18-11(10)2)9-16-14(15)17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17)
InChIKeyPDCMLRISQKZYDB-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

2-[(5-ethylthiophen-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110925540
2-[(5-chlorothiophen-2-yl)methyl]-1-phenylguanidine
CID 62406052
2-benzyl-1-phenylguanidine
CID 12910062
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-phenylguanidine
CID 103696932
2-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-1-phenylguanidine
CID 119147362
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
2-[(5-methylpyrazin-2-yl)methyl]-1-phenylguanidine
CID 62848306
1-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927486
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
1-phenyl-2-(pyridin-4-ylmethyl)guanidine
CID 62364718
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine (CID 65243538) is 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine is Cc1cc(C/N=C(\N)Nc2ccccc2)sc1C.
What is the InChIKey of 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine?
The InChIKey is PDCMLRISQKZYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-8-13(18-11(10)2)9-16-14(15)17-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine?
2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine 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 2-[(4,5-dimethylthiophen-2-yl)methyl]-1-phenylguanidine is sourced from PubChem (CID 65243538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).