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

C17H30N4OS — CID 111531685

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NCCc1ncc(CC)s1
InChIInChI=1S/C17H30N4OS/c1-3-14-12-20-15(23-14)8-11-19-16(18-4-2)21-13-17(22)9-6-5-7-10-17/h12,22H,3-11,13H2,1-2H3,(H2,18,19,21)
InChIKeyPDRNMSITCSUJHG-UHFFFAOYSA-N
MW338.52 g/mol
LogP2.50
Rot. Bonds7

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

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 111531685) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
PubChem CID111531685
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NCCc1ncc(CC)s1
InChIInChI=1S/C17H30N4OS/c1-3-14-12-20-15(23-14)8-11-19-16(18-4-2)21-13-17(22)9-6-5-7-10-17/h12,22H,3-11,13H2,1-2H3,(H2,18,19,21)
InChIKeyPDRNMSITCSUJHG-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111531292
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111540672
N-ethyl-2-[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111531806
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111532840
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111531525
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791266
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109469214
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111532902
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791265
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111514912
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine (CID 111531685) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCCC1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The InChIKey is PDRNMSITCSUJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-3-14-12-20-15(23-14)8-11-19-16(18-4-2)21-13-17(22)9-6-5-7-10-17/h12,22H,3-11,13H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 338.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine is sourced from PubChem (CID 111531685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).