1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H23IN6S — CID 111298992

IUPAC1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C15H22N6S.HI/c1-16-15(17-9-14-19-18-11-21(14)3)20(2)10-12-5-7-13(22-4)8-6-12;/h5-8,11H,9-10H2,1-4H3,(H,16,17);1H
InChIKeyYAXDTRIEDYDVEF-UHFFFAOYSA-N
MW446.36 g/mol
LogP2.36
Rot. Bonds5

About 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111298992) has the molecular formula C15H23IN6S and a molecular weight of 446.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111298992
Molecular FormulaC15H23IN6S
Molecular Weight446.36 g/mol
Exact Mass446.07
IUPAC Name1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nncn1C)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C15H22N6S.HI/c1-16-15(17-9-14-19-18-11-21(14)3)20(2)10-12-5-7-13(22-4)8-6-12;/h5-8,11H,9-10H2,1-4H3,(H,16,17);1H
InChIKeyYAXDTRIEDYDVEF-UHFFFAOYSA-N
XLogP2.36
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109425058
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111307644
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299413
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111514789
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111288488
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111298992) is 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nncn1C)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YAXDTRIEDYDVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6S.HI/c1-16-15(17-9-14-19-18-11-21(14)3)20(2)10-12-5-7-13(22-4)8-6-12;/h5-8,11H,9-10H2,1-4H3,(H,16,17);1H.
What are the key properties of 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111298992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).