1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine

C21H35N5S — CID 111828431

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCCC1)NCCc1ccccn1
InChIInChI=1S/C21H35N5S/c1-2-22-20(24-13-9-19-8-4-7-12-23-19)25-18-21(10-5-3-6-11-21)26-14-16-27-17-15-26/h4,7-8,12H,2-3,5-6,9-11,13-18H2,1H3,(H2,22,24,25)
InChIKeyWEIUTGJJOICKAK-UHFFFAOYSA-N
MW389.61 g/mol
LogP2.93
Rot. Bonds7

About 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111828431) has the molecular formula C21H35N5S and a molecular weight of 389.61 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111828431
Molecular FormulaC21H35N5S
Molecular Weight389.61 g/mol
Exact Mass389.26
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCSCC2)CCCCC1)NCCc1ccccn1
InChIInChI=1S/C21H35N5S/c1-2-22-20(24-13-9-19-8-4-7-12-23-19)25-18-21(10-5-3-6-11-21)26-14-16-27-17-15-26/h4,7-8,12H,2-3,5-6,9-11,13-18H2,1H3,(H2,22,24,25)
InChIKeyWEIUTGJJOICKAK-UHFFFAOYSA-N
XLogP2.93
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 52.93
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

2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111828418
1-ethyl-3-propyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111228595
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111908222
1-ethyl-3-(2-methoxyethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111825960
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111965544
1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688424
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192434
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191404
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111821080
N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927221
N-ethyl-4-pyrimidin-2-yl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]piperazine-1-carboximidamide
CID 111208070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine (CID 111828431) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(N2CCSCC2)CCCCC1)NCCc1ccccn1.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is WEIUTGJJOICKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5S/c1-2-22-20(24-13-9-19-8-4-7-12-23-19)25-18-21(10-5-3-6-11-21)26-14-16-27-17-15-26/h4,7-8,12H,2-3,5-6,9-11,13-18H2,1H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 389.61 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111828431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).