ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane

C49H114N4O3S2 — CID 157064214

IUPACethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane
SMILESC=C(C)C.CCC.CCC(C)CC.CCC(O)CC.CCCCC.CCCCCC.CCCOCC.CCNCC.CCOCC.CNC(=S)N(C)C(=S)N1CCC1
InChIInChI=1S/C7H13N3S2.2C6H14.2C5H12O.C5H12.C4H11N.C4H10O.C4H8.C3H8/c1-8-6(11)9(2)7(12)10-4-3-5-10;1-4-6(3)5-2;2*1-3-5-6-4-2;1-3-5(6)4-2;3*1-3-5-4-2;1-4(2)3;1-3-2/h3-5H2,1-2H3,(H,8,11);6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3;5-6H,3-4H2,1-2H3;3-5H2,1-2H3;5H,3-4H2,1-2H3;3-4H2,1-2H3;1H2,2-3H3;3H2,1-2H3
InChIKeyABRKMPAIVKWMTM-UHFFFAOYSA-N
MW871.61 g/mol
LogP14.90
Rot. Bonds16

About ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane

ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane (PubChem CID 157064214) has the molecular formula C49H114N4O3S2 and a molecular weight of 871.61 g/mol. Its IUPAC name is ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane.

Molecular Properties

Compound Nameethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane
PubChem CID157064214
Molecular FormulaC49H114N4O3S2
Molecular Weight871.61 g/mol
Exact Mass870.83
IUPAC Nameethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane
SMILESC=C(C)C.CCC.CCC(C)CC.CCC(O)CC.CCCCC.CCCCCC.CCCOCC.CCNCC.CCOCC.CNC(=S)N(C)C(=S)N1CCC1
InChIInChI=1S/C7H13N3S2.2C6H14.2C5H12O.C5H12.C4H11N.C4H10O.C4H8.C3H8/c1-8-6(11)9(2)7(12)10-4-3-5-10;1-4-6(3)5-2;2*1-3-5-6-4-2;1-3-5(6)4-2;3*1-3-5-4-2;1-4(2)3;1-3-2/h3-5H2,1-2H3,(H,8,11);6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3;5-6H,3-4H2,1-2H3;3-5H2,1-2H3;5H,3-4H2,1-2H3;3-4H2,1-2H3;1H2,2-3H3;3H2,1-2H3
InChIKeyABRKMPAIVKWMTM-UHFFFAOYSA-N
XLogP14.90
TPSA69.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.61
LogP ≤ 514.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane with MolForge

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Related Compounds

N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide
CID 157064215
butane;bis(1-ethoxypropane);methane;2-methylbutane;2-methylprop-1-ene;prop-1-en-2-ol
CID 159567642
carbon dioxide;2-ethoxy-N-ethylethanamine;7-ethoxyheptan-3-ol;1-ethoxyhexan-2-ol;1-ethoxypropane;1-ethoxy-3-propoxypropan-2-ol;methane;3-methylpentane;propyl N-ethylcarbamate
CID 167682865
butane;1,2-diethoxyethane;ethoxyethane;1-ethoxy-2-(2-ethoxyethoxy)ethane;1-ethoxy-2-[2-(2-ethoxyethoxy)ethoxy]ethane;1-ethoxy-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethane;1-ethoxy-2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethane;hexane;octane;pentane;propane;1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane;1-(2-propoxyethoxy)propane;1-propoxypropane
CID 158094641
4-ethoxy-N-[(Z)-ethylideneamino]-2-methyl-N-prop-1-en-2-ylbutan-1-amine
CID 166528554
N-ethylethanamine;hexane;methanol;propan-2-ol
CID 86585335
2-ethoxyethyl N-ethylcarbamate;1-[2-(ethoxymethoxy)ethoxy]propane;1-(ethoxymethoxy)pentane;1-ethoxypropane;1-ethoxy-4-propoxybutane;methane;3-methylpentane;propyl N-ethylcarbamate
CID 163914180
butane;N,N-diethylethanamine;N,N-dimethylacetamide;N,N-dimethylethanamine;ethoxyethane;1-ethoxypropane;N-ethylethanamine;N-ethyl-N-methylacetamide;N-ethyl-N-methylethanamine;N-ethyl-N-methylpropanamide;N-ethyl-N-methylpropan-1-amine;N-ethylpropan-1-amine;N-ethylpropan-2-amine;hexane;methoxyethane;methoxymethane;N-methylethanamine;N-methyl-N-propylacetamide;pentane;propane
CID 165008557
1-(2-ethoxyethoxy)-3-(pentylamino)propan-2-ol
CID 60632874
ethoxyethane;N-ethylethanamine
CID 21325293
ethoxyethane;1-(2-methylbutoxy)tetracosane
CID 166757399
1-(3-butoxy-2-hydroxypropyl)-N-methylpiperidine-3-carboxamide
CID 107263994

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane?
The IUPAC name of ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane (CID 157064214) is ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane.
What is the SMILES notation for ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane?
The canonical SMILES for ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane is C=C(C)C.CCC.CCC(C)CC.CCC(O)CC.CCCCC.CCCCCC.CCCOCC.CCNCC.CCOCC.CNC(=S)N(C)C(=S)N1CCC1.
What is the InChIKey of ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane?
The InChIKey is ABRKMPAIVKWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S2.2C6H14.2C5H12O.C5H12.C4H11N.C4H10O.C4H8.C3H8/c1-8-6(11)9(2)7(12)10-4-3-5-10;1-4-6(3)5-2;2*1-3-5-6-4-2;1-3-5(6)4-2;3*1-3-5-4-2;1-4(2)3;1-3-2/h3-5H2,1-2H3,(H,8,11);6H,4-5H2,1-3H3;3-6H2,1-2H3;3-5H2,1-2H3;5-6H,3-4H2,1-2H3;3-5H2,1-2H3;5H,3-4H2,1-2H3;3-4H2,1-2H3;1H2,2-3H3;3H2,1-2H3.
What are the key properties of ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane?
ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane has a molecular weight of 871.61 g/mol, XLogP of 14.90, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;1-ethoxypropane;N-ethylethanamine;hexane;N-methyl-N-(methylcarbamothioyl)azetidine-1-carbothioamide;3-methylpentane;2-methylprop-1-ene;pentane;pentan-3-ol;propane is sourced from PubChem (CID 157064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).