2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide

C18H36N4OS — CID 111609942

IUPAC2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\CC(C)(C)SC)NCCNC(=O)CC1CCCCC1
InChIInChI=1S/C18H36N4OS/c1-5-19-17(22-14-18(2,3)24-4)21-12-11-20-16(23)13-15-9-7-6-8-10-15/h15H,5-14H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyKHOWKVAJPCZBGT-UHFFFAOYSA-N
MW356.58 g/mol
LogP2.77
Rot. Bonds9

About 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide

2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111609942) has the molecular formula C18H36N4OS and a molecular weight of 356.58 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
PubChem CID111609942
Molecular FormulaC18H36N4OS
Molecular Weight356.58 g/mol
Exact Mass356.26
IUPAC Name2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\CC(C)(C)SC)NCCNC(=O)CC1CCCCC1
InChIInChI=1S/C18H36N4OS/c1-5-19-17(22-14-18(2,3)24-4)21-12-11-20-16(23)13-15-9-7-6-8-10-15/h15H,5-14H2,1-4H3,(H,20,23)(H2,19,21,22)
InChIKeyKHOWKVAJPCZBGT-UHFFFAOYSA-N
XLogP2.77
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 52.77
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'}

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Related Compounds

N-[2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-cyclohexylacetamide;hydroiodide
CID 111385537
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclohexylacetamide
CID 111150491
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111179117
N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111610868
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111152339
2-cyclopentyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109471268
2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110941327
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111929718
2-cyclopentyl-N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]acetamide
CID 110975345
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109476581
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111391981
3-[[[2-[(2-cyclopentylacetyl)amino]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942248

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide (CID 111609942) is 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide is CCN/C(=N\CC(C)(C)SC)NCCNC(=O)CC1CCCCC1.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is KHOWKVAJPCZBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS/c1-5-19-17(22-14-18(2,3)24-4)21-12-11-20-16(23)13-15-9-7-6-8-10-15/h15H,5-14H2,1-4H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide?
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 356.58 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111609942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).