1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine

C17H33N3OS — CID 111996825

IUPAC1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCC(SCC)C1
InChIInChI=1S/C17H33N3OS/c1-3-18-16(19-13-17(21)10-6-5-7-11-17)20-14-8-9-15(12-14)22-4-2/h14-15,21H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyBMAOYPMAPXNSLO-UHFFFAOYSA-N
MW327.54 g/mol
LogP2.91
Rot. Bonds6

About 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine

1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine (PubChem CID 111996825) has the molecular formula C17H33N3OS and a molecular weight of 327.54 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
PubChem CID111996825
Molecular FormulaC17H33N3OS
Molecular Weight327.54 g/mol
Exact Mass327.23
IUPAC Name1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCC(SCC)C1
InChIInChI=1S/C17H33N3OS/c1-3-18-16(19-13-17(21)10-6-5-7-11-17)20-14-8-9-15(12-14)22-4-2/h14-15,21H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyBMAOYPMAPXNSLO-UHFFFAOYSA-N
XLogP2.91
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
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-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-ethyl-3-(3-ethylcyclohexyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995647
N-cyclopropyl-3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111995111
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111990219
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-ynylguanidine
CID 119156565
3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111993519
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985512
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119152554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine (CID 111996825) is 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine is CCN/C(=N\CC1(O)CCCCC1)NC1CCC(SCC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
The InChIKey is BMAOYPMAPXNSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3OS/c1-3-18-16(19-13-17(21)10-6-5-7-11-17)20-14-8-9-15(12-14)22-4-2/h14-15,21H,3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine has a molecular weight of 327.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine is sourced from PubChem (CID 111996825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).