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

C16H28N4S — CID 111932951

IUPAC1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCCC1CCCCC1
InChIInChI=1S/C16H28N4S/c1-13-20-15(12-21-13)9-11-19-16(17-2)18-10-8-14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3,(H2,17,18,19)
InChIKeyKBPLUBGVSCJTBF-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.13
Rot. Bonds6

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

1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111932951) has the molecular formula C16H28N4S and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111932951
Molecular FormulaC16H28N4S
Molecular Weight308.49 g/mol
Exact Mass308.20
IUPAC Name1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(C)n1)NCCC1CCCCC1
InChIInChI=1S/C16H28N4S/c1-13-20-15(12-21-13)9-11-19-16(17-2)18-10-8-14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3,(H2,17,18,19)
InChIKeyKBPLUBGVSCJTBF-UHFFFAOYSA-N
XLogP3.13
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-(4-cyclopentylbutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111608892
1-(3-cyclopentylpropyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932559
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932138
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110942560
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934821
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934758
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933753
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559466
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109470132
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933752
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111932951) is 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(C)n1)NCCC1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is KBPLUBGVSCJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-13-20-15(12-21-13)9-11-19-16(17-2)18-10-8-14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 308.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111932951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).