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

C17H30N4OS — CID 109477370

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCC1(CCO)CCCCC1
InChIInChI=1S/C17H30N4OS/c1-3-18-16(19-11-15-14(2)21-13-23-15)20-12-17(9-10-22)7-5-4-6-8-17/h13,22H,3-12H2,1-2H3,(H2,18,19,20)
InChIKeyKHNDVXREGUMKGQ-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.84
Rot. Bonds7

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

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 109477370) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID109477370
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCC1(CCO)CCCCC1
InChIInChI=1S/C17H30N4OS/c1-3-18-16(19-11-15-14(2)21-13-23-15)20-12-17(9-10-22)7-5-4-6-8-17/h13,22H,3-12H2,1-2H3,(H2,18,19,20)
InChIKeyKHNDVXREGUMKGQ-UHFFFAOYSA-N
XLogP2.84
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
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-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852675
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111320116
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109477555
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109478230
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
CID 109476770
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111609022
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477511
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 109477370) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1scnc1C)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is KHNDVXREGUMKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-3-18-16(19-11-15-14(2)21-13-23-15)20-12-17(9-10-22)7-5-4-6-8-17/h13,22H,3-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 338.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 109477370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).