1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C12H19N7S — CID 109425058

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1nncn1C)N(C)Cc1csc(C)n1
InChIInChI=1S/C12H19N7S/c1-9-16-10(7-20-9)6-18(3)12(13-2)14-5-11-17-15-8-19(11)4/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyHAOGMAKJGSPWOY-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.79
Rot. Bonds4

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 109425058) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID109425058
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1nncn1C)N(C)Cc1csc(C)n1
InChIInChI=1S/C12H19N7S/c1-9-16-10(7-20-9)6-18(3)12(13-2)14-5-11-17-15-8-19(11)4/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyHAOGMAKJGSPWOY-UHFFFAOYSA-N
XLogP0.79
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423450
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109420881
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111292916
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424072
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421449
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 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) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1nncn1C)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is HAOGMAKJGSPWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c1-9-16-10(7-20-9)6-18(3)12(13-2)14-5-11-17-15-8-19(11)4/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 293.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 109425058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).