tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate

C24H38N4O3S2 — CID 142830504

IUPACtert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
SMILESCCN(CCOc1ccc(NC(=S)/N=C(\N)SCC2CCCCC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O3S2/c1-5-28(23(29)31-24(2,3)4)15-16-30-20-13-11-19(12-14-20)26-22(32)27-21(25)33-17-18-9-7-6-8-10-18/h11-14,18H,5-10,15-17H2,1-4H3,(H3,25,26,27,32)
InChIKeyOPGANBDYBBECHJ-UHFFFAOYSA-N
MW494.73 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate (PubChem CID 142830504) has the molecular formula C24H38N4O3S2 and a molecular weight of 494.73 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
PubChem CID142830504
Molecular FormulaC24H38N4O3S2
Molecular Weight494.73 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate
SMILESCCN(CCOc1ccc(NC(=S)/N=C(\N)SCC2CCCCC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O3S2/c1-5-28(23(29)31-24(2,3)4)15-16-30-20-13-11-19(12-14-20)26-22(32)27-21(25)33-17-18-9-7-6-8-10-18/h11-14,18H,5-10,15-17H2,1-4H3,(H3,25,26,27,32)
InChIKeyOPGANBDYBBECHJ-UHFFFAOYSA-N
XLogP5.65
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate with MolForge

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Related Compounds

ethyl N'-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525751
tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
CID 111096921
(Z)-but-2-ene;tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-ethylcarbamate;ethane;propane;propan-2-ol
CID 142830492
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644
ethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate
CID 23525752
cyclobutylmethyl N'-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 142154050
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933
3-[4-(cyclohexylmethylamino)phenoxy]propanamide
CID 43676559
3-cyclohexyl-N-(4-propoxyphenyl)propanamide
CID 110493363
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
bromoethane;(Z)-but-2-ene;(1-methylcyclohexyl)methyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 142830572
tert-butyl N-[2-(cyclopentylmethylcarbamoylamino)ethyl]-N-ethylcarbamate
CID 51135947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate (CID 142830504) is tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate is CCN(CCOc1ccc(NC(=S)/N=C(\N)SCC2CCCCC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate?
The InChIKey is OPGANBDYBBECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3S2/c1-5-28(23(29)31-24(2,3)4)15-16-30-20-13-11-19(12-14-20)26-22(32)27-21(25)33-17-18-9-7-6-8-10-18/h11-14,18H,5-10,15-17H2,1-4H3,(H3,25,26,27,32).
What are the key properties of tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate has a molecular weight of 494.73 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[(E)-[amino(cyclohexylmethylsulfanyl)methylidene]carbamothioyl]amino]phenoxy]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 142830504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).