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

C13H24N4S2 — CID 109423892

IUPAC1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCC(C)(C)SC)N(C)Cc1csc(C)n1
InChIInChI=1S/C13H24N4S2/c1-10-16-11(8-19-10)7-17(5)12(14-4)15-9-13(2,3)18-6/h8H,7,9H2,1-6H3,(H,14,15)
InChIKeyCUSVJLADJPAIAK-UHFFFAOYSA-N
MW300.50 g/mol
LogP2.60
Rot. Bonds5

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

1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109423892) has the molecular formula C13H24N4S2 and a molecular weight of 300.50 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109423892
Molecular FormulaC13H24N4S2
Molecular Weight300.50 g/mol
Exact Mass300.14
IUPAC Name1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCC(C)(C)SC)N(C)Cc1csc(C)n1
InChIInChI=1S/C13H24N4S2/c1-10-16-11(8-19-10)7-17(5)12(14-4)15-9-13(2,3)18-6/h8H,7,9H2,1-6H3,(H,14,15)
InChIKeyCUSVJLADJPAIAK-UHFFFAOYSA-N
XLogP2.60
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421404
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
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
1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424450
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
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

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109423892) is 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(\NCC(C)(C)SC)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is CUSVJLADJPAIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S2/c1-10-16-11(8-19-10)7-17(5)12(14-4)15-9-13(2,3)18-6/h8H,7,9H2,1-6H3,(H,14,15).
What are the key properties of 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 300.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109423892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).