methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide

C16H32IN3O3S — CID 109437272

IUPACmethyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-5-17-16(18-11-12(3)15(20)22-4)19-13-8-7-9-14(10-13)23(21)6-2;/h12-14H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyPHBKXIBEQDRFEF-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.05
Rot. Bonds7

About methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 109437272) has the molecular formula C16H32IN3O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID109437272
Molecular FormulaC16H32IN3O3S
Molecular Weight473.42 g/mol
Exact Mass473.12
IUPAC Namemethyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-5-17-16(18-11-12(3)15(20)22-4)19-13-8-7-9-14(10-13)23(21)6-2;/h12-14H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyPHBKXIBEQDRFEF-UHFFFAOYSA-N
XLogP2.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
CID 109439737
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109440382
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)propyl]guanidine
CID 109438091
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 109441033

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 109437272) is methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is PHBKXIBEQDRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S.HI/c1-5-17-16(18-11-12(3)15(20)22-4)19-13-8-7-9-14(10-13)23(21)6-2;/h12-14H,5-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109437272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).