N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide

C12H22N2O2S — CID 107938915

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

About N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide

N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide (PubChem CID 107938915) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclohexyl)-2-propoxyacetamide
PubChem CID107938915
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(1-carbamothioylcyclohexyl)-2-propoxyacetamide
SMILESCCCOCC(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C12H22N2O2S/c1-2-8-16-9-10(15)14-12(11(13)17)6-4-3-5-7-12/h2-9H2,1H3,(H2,13,17)(H,14,15)
InChIKeyNRQCSIYHDUXYQT-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
1-[(2-propoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 103627584
N-(1-carbamothioylcyclohexyl)-3-ethoxypropanamide
CID 55091304
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541
N-(1-carbamothioylcyclopentyl)hexanamide
CID 61121113
1-(1-carbamothioylcyclooctyl)-3-ethylurea
CID 61122567
N-(1-carbamothioylcyclohexyl)-4-methylpentanamide
CID 61121329
N-(1-carbamothioylcyclohexyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208329
N-(1-carbamothioylcycloheptyl)-2-propylpentanamide
CID 82984373
3-(1-carbamothioylcyclooctyl)-1,1-diethylurea
CID 79162159
N-[[1-(aminomethyl)cyclohexyl]methyl]-2-propoxyacetamide
CID 107941625

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide?
The IUPAC name of N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide (CID 107938915) is N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide.
What is the SMILES notation for N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide?
The canonical SMILES for N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide is CCCOCC(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide?
The InChIKey is NRQCSIYHDUXYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-8-16-9-10(15)14-12(11(13)17)6-4-3-5-7-12/h2-9H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide?
N-(1-carbamothioylcyclohexyl)-2-propoxyacetamide 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)-2-propoxyacetamide is sourced from PubChem (CID 107938915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).