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

C19H28N4S — CID 109421404

IUPAC3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(C)(C)Cc1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H28N4S/c1-15-22-17(13-24-15)12-23(5)18(20-4)21-14-19(2,3)11-16-9-7-6-8-10-16/h6-10,13H,11-12,14H2,1-5H3,(H,20,21)
InChIKeyREHWUAMMENHKRZ-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.73
Rot. Bonds6

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

3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421404) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421404
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(C)(C)Cc1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H28N4S/c1-15-22-17(13-24-15)12-23(5)18(20-4)21-14-19(2,3)11-16-9-7-6-8-10-16/h6-10,13H,11-12,14H2,1-5H3,(H,20,21)
InChIKeyREHWUAMMENHKRZ-UHFFFAOYSA-N
XLogP3.73
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-3-(2-methyl-2-methylsulfanylpropyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423892
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
CID 109424952
1,2-dimethyl-3-[(3-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424994
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422246
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421404) is 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC(C)(C)Cc1ccccc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is REHWUAMMENHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-15-22-17(13-24-15)12-23(5)18(20-4)21-14-19(2,3)11-16-9-7-6-8-10-16/h6-10,13H,11-12,14H2,1-5H3,(H,20,21).
What are the key properties of 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 344.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).