2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C14H21IN6S — CID 111796324

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C14H20N6S.HI/c1-15-14(16-6-7-21-2)17-9-11-4-3-5-12(8-11)13-18-10-19-20-13;/h3-5,8,10H,6-7,9H2,1-2H3,(H2,15,16,17)(H,18,19,20);1H
InChIKeyIUHHKVFYZQISCD-UHFFFAOYSA-N
MW432.34 g/mol
LogP2.12
Rot. Bonds6

About 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111796324) has the molecular formula C14H21IN6S and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111796324
Molecular FormulaC14H21IN6S
Molecular Weight432.34 g/mol
Exact Mass432.06
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCSC)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C14H20N6S.HI/c1-15-14(16-6-7-21-2)17-9-11-4-3-5-12(8-11)13-18-10-19-20-13;/h3-5,8,10H,6-7,9H2,1-2H3,(H2,15,16,17)(H,18,19,20);1H
InChIKeyIUHHKVFYZQISCD-UHFFFAOYSA-N
XLogP2.12
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-phenylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797106
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793351
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111792785
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370
2-methyl-1-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795392
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793901
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111793728
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797418
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344491
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794
2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111796324) is 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCSC)NCc1cccc(-c2ncn[nH]2)c1.I.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IUHHKVFYZQISCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S.HI/c1-15-14(16-6-7-21-2)17-9-11-4-3-5-12(8-11)13-18-10-19-20-13;/h3-5,8,10H,6-7,9H2,1-2H3,(H2,15,16,17)(H,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 432.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111796324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).