1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C15H32IN3OS — CID 111986194

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NCCCCSC.I
InChIInChI=1S/C15H31N3OS.HI/c1-3-16-14(17-11-7-8-12-20-2)18-13-15(19)9-5-4-6-10-15;/h19H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyMKYKEHRIWZFZEG-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.00
Rot. Bonds8

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111986194) has the molecular formula C15H32IN3OS and a molecular weight of 429.41 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111986194
Molecular FormulaC15H32IN3OS
Molecular Weight429.41 g/mol
Exact Mass429.13
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NCCCCSC.I
InChIInChI=1S/C15H31N3OS.HI/c1-3-16-14(17-11-7-8-12-20-2)18-13-15(19)9-5-4-6-10-15;/h19H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyMKYKEHRIWZFZEG-UHFFFAOYSA-N
XLogP3.00
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111838193
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404749
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000387
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987490
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999128

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111986194) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is MKYKEHRIWZFZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS.HI/c1-3-16-14(17-11-7-8-12-20-2)18-13-15(19)9-5-4-6-10-15;/h19H,3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 429.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111986194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).