1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C14H21N5S — CID 111551540

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCc1ccc(CN/C(=N/C)NCc2cnn(C)c2)s1
InChIInChI=1S/C14H21N5S/c1-4-12-5-6-13(20-12)9-17-14(15-2)16-7-11-8-18-19(3)10-11/h5-6,8,10H,4,7,9H2,1-3H3,(H2,15,16,17)
InChIKeyXJVNQNYHVQRSBS-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.91
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111551540) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111551540
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCc1ccc(CN/C(=N/C)NCc2cnn(C)c2)s1
InChIInChI=1S/C14H21N5S/c1-4-12-5-6-13(20-12)9-17-14(15-2)16-7-11-8-18-19(3)10-11/h5-6,8,10H,4,7,9H2,1-3H3,(H2,15,16,17)
InChIKeyXJVNQNYHVQRSBS-UHFFFAOYSA-N
XLogP1.91
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.91
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'}

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Related Compounds

1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957951
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111536265
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111266523
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111174508
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 75496430
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957702
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119140248
1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957084

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111551540) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is CCc1ccc(CN/C(=N/C)NCc2cnn(C)c2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XJVNQNYHVQRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-4-12-5-6-13(20-12)9-17-14(15-2)16-7-11-8-18-19(3)10-11/h5-6,8,10H,4,7,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 291.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111551540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).