N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide

C12H22N2O2S — CID 55091304

IUPACN-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide
SMILESCCOCCC(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-16-9-6-10(15)14-12(11(13)17)7-4-3-5-8-12/h2-9H2,1H3,(H2,13,17)(H,14,15)
InChIKeyXYJCBIYXYPDTKS-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.52
Rot. Bonds6

About N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide

N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide (PubChem CID 55091304) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide
PubChem CID55091304
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide
SMILESCCOCCC(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-16-9-6-10(15)14-12(11(13)17)7-4-3-5-8-12/h2-9H2,1H3,(H2,13,17)(H,14,15)
InChIKeyXYJCBIYXYPDTKS-UHFFFAOYSA-N
XLogP1.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-carbamothioylcyclooctyl)-2-ethoxyacetamide
CID 61123744
3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide
CID 76947053
N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208329
N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide
CID 107938915
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541
N-(1-carbamothioylcyclohexyl)-4-methylpentanamide
CID 61121329
N-(1-carbamothioylcyclopentyl)hexanamide
CID 61121113
1-(4-ethoxybutanoylamino)cyclohexane-1-carboxylic acid
CID 112729272
1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 63245658
N-(1-carbamothioylcyclopentyl)-3-phenoxypropanamide
CID 61120116
N-(1-cyanocycloheptyl)-3-ethoxypropanamide
CID 62591017

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide (CID 55091304) is N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide is CCOCCC(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide?
The InChIKey is XYJCBIYXYPDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-16-9-6-10(15)14-12(11(13)17)7-4-3-5-8-12/h2-9H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide?
N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide has a molecular weight of 258.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide is sourced from PubChem (CID 55091304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).