2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C19H22N6S — CID 111373121

IUPAC2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H22N6S/c1-20-19(22-11-12-26-18-5-3-2-4-6-18)23-13-16-7-9-17(10-8-16)25-15-21-14-24-25/h2-10,14-15H,11-13H2,1H3,(H2,20,22,23)
InChIKeyGLNOPXJGPMLMHR-UHFFFAOYSA-N
MW366.49 g/mol
LogP2.72
Rot. Bonds7

About 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111373121) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111373121
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H22N6S/c1-20-19(22-11-12-26-18-5-3-2-4-6-18)23-13-16-7-9-17(10-8-16)25-15-21-14-24-25/h2-10,14-15H,11-13H2,1H3,(H2,20,22,23)
InChIKeyGLNOPXJGPMLMHR-UHFFFAOYSA-N
XLogP2.72
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111403335
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
1-(2,3-diphenylpropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109389195
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196866
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111855952
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111358154
1-(3-butoxypropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111239986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111373121) is 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCSc1ccccc1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is GLNOPXJGPMLMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-20-19(22-11-12-26-18-5-3-2-4-6-18)23-13-16-7-9-17(10-8-16)25-15-21-14-24-25/h2-10,14-15H,11-13H2,1H3,(H2,20,22,23).
What are the key properties of 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 366.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111373121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).