tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

C18H36N4O3S — CID 109439579

IUPACtert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N4O3S/c1-7-26(24)15-10-8-9-14(13-15)21-16(19-5)20-11-12-22(6)17(23)25-18(2,3)4/h14-15H,7-13H2,1-6H3,(H2,19,20,21)
InChIKeyVUUCKXWESKHGIN-UHFFFAOYSA-N
MW388.58 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 109439579) has the molecular formula C18H36N4O3S and a molecular weight of 388.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID109439579
Molecular FormulaC18H36N4O3S
Molecular Weight388.58 g/mol
Exact Mass388.25
IUPAC Nametert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCN(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N4O3S/c1-7-26(24)15-10-8-9-14(13-15)21-16(19-5)20-11-12-22(6)17(23)25-18(2,3)4/h14-15H,7-13H2,1-6H3,(H2,19,20,21)
InChIKeyVUUCKXWESKHGIN-UHFFFAOYSA-N
XLogP2.10
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.10
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'}

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Related Compounds

tert-butyl N-ethyl-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 109440141
tert-butyl N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109439304
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]ethyl]carbamate
CID 111256095
1-(3-ethylsulfinylcyclohexyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 109439009
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111529092
tert-butyl 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109437031
tert-butyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109438378
1-(cyclooctylmethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437753
1-(2-ethoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440620
1-(2-butoxyethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436867
propan-2-yl 3-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 109436973
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 109439579) is tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is CCS(=O)C1CCCC(N/C(=N/C)NCCN(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is VUUCKXWESKHGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3S/c1-7-26(24)15-10-8-9-14(13-15)21-16(19-5)20-11-12-22(6)17(23)25-18(2,3)4/h14-15H,7-13H2,1-6H3,(H2,19,20,21).
What are the key properties of tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 388.58 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 109439579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).