N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide

C16H33IN4OS — CID 111626949

IUPACN-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCCCCSC.I
InChIInChI=1S/C16H32N4OS.HI/c1-3-17-16(18-11-7-8-12-22-2)19-13-15(21)20-14-9-5-4-6-10-14;/h14H,3-13H2,1-2H3,(H,20,21)(H2,17,18,19);1H
InChIKeyHRXCSSOTOFGKDY-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.75
Rot. Bonds9

About N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111626949) has the molecular formula C16H33IN4OS and a molecular weight of 456.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111626949
Molecular FormulaC16H33IN4OS
Molecular Weight456.44 g/mol
Exact Mass456.14
IUPAC NameN-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NCCCCSC.I
InChIInChI=1S/C16H32N4OS.HI/c1-3-17-16(18-11-7-8-12-22-2)19-13-15(21)20-14-9-5-4-6-10-14;/h14H,3-13H2,1-2H3,(H,20,21)(H2,17,18,19);1H
InChIKeyHRXCSSOTOFGKDY-UHFFFAOYSA-N
XLogP2.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.75
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

2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111325367
N-cyclohexyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110940777
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111325368
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 110965625
N-cyclohexyl-2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]acetamide;hydroiodide
CID 111418352
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111325399
N-cyclohexyl-2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]acetamide
CID 111868426
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111627205
N-cyclohexyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111904839
2-[[(cyclopentylamino)-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033795

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide (CID 111626949) is N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CCCCC1)NCCCCSC.I.
What is the InChIKey of N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is HRXCSSOTOFGKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4OS.HI/c1-3-17-16(18-11-7-8-12-22-2)19-13-15(21)20-14-9-5-4-6-10-14;/h14H,3-13H2,1-2H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 456.44 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111626949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).