N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C17H35IN4O2S — CID 109436840

IUPACN-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-5-13(3)20-16(22)10-11-19-17(18-4)21-14-8-7-9-15(12-14)24(23)6-2;/h13-15H,5-12H2,1-4H3,(H,20,22)(H2,18,19,21);1H
InChIKeyRVKYTOWCUOVNEC-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.15
Rot. Bonds8

About N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109436840) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109436840
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC NameN-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C17H34N4O2S.HI/c1-5-13(3)20-16(22)10-11-19-17(18-4)21-14-8-7-9-15(12-14)24(23)6-2;/h13-15H,5-12H2,1-4H3,(H,20,22)(H2,18,19,21);1H
InChIKeyRVKYTOWCUOVNEC-UHFFFAOYSA-N
XLogP2.15
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 109436973
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109440028
1-(3-ethylsulfinylcyclohexyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 109436926
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 109438339
2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109437629
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 109438913
1-[2-(azepan-1-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438423
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 109436840) is N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is RVKYTOWCUOVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-5-13(3)20-16(22)10-11-19-17(18-4)21-14-8-7-9-15(12-14)24(23)6-2;/h13-15H,5-12H2,1-4H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109436840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).