1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C13H24N4S2 — CID 111611442

IUPAC1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCC(C)(C)SC
InChIInChI=1S/C13H24N4S2/c1-6-14-12(16-8-13(3,4)18-5)15-7-11-10(2)17-9-19-11/h9H,6-8H2,1-5H3,(H2,14,15,16)
InChIKeyNQAJJGSIDPVYFO-UHFFFAOYSA-N
MW300.50 g/mol
LogP2.65
Rot. Bonds6

About 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111611442) has the molecular formula C13H24N4S2 and a molecular weight of 300.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111611442
Molecular FormulaC13H24N4S2
Molecular Weight300.50 g/mol
Exact Mass300.14
IUPAC Name1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCC(C)(C)SC
InChIInChI=1S/C13H24N4S2/c1-6-14-12(16-8-13(3,4)18-5)15-7-11-10(2)17-9-19-11/h9H,6-8H2,1-5H3,(H2,14,15,16)
InChIKeyNQAJJGSIDPVYFO-UHFFFAOYSA-N
XLogP2.65
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111320116
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111628755
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111247047
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111609022
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109477370
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111609021
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852675

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111611442) is 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1scnc1C)NCC(C)(C)SC.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is NQAJJGSIDPVYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S2/c1-6-14-12(16-8-13(3,4)18-5)15-7-11-10(2)17-9-19-11/h9H,6-8H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 300.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111611442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).