ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate

C22H33N3O4S — CID 155429027

IUPACethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
SMILESCCS/C(=N\NC(=O)O[C@@H](C)c1ccccc1)C1CCC(NC(=O)OC(C)C)CC1
InChIInChI=1S/C22H33N3O4S/c1-5-30-20(18-11-13-19(14-12-18)23-21(26)28-15(2)3)24-25-22(27)29-16(4)17-9-7-6-8-10-17/h6-10,15-16,18-19H,5,11-14H2,1-4H3,(H,23,26)(H,25,27)/b24-20-/t16-,18?,19?/m0/s1
InChIKeyXAYPGJJBKYASCE-HAFVHYJESA-N
MW435.59 g/mol
LogP5.23
Rot. Bonds7

About ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate

ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate (PubChem CID 155429027) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate.

Molecular Properties

Compound Nameethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
PubChem CID155429027
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Nameethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
SMILESCCS/C(=N\NC(=O)O[C@@H](C)c1ccccc1)C1CCC(NC(=O)OC(C)C)CC1
InChIInChI=1S/C22H33N3O4S/c1-5-30-20(18-11-13-19(14-12-18)23-21(26)28-15(2)3)24-25-22(27)29-16(4)17-9-7-6-8-10-17/h6-10,15-16,18-19H,5,11-14H2,1-4H3,(H,23,26)(H,25,27)/b24-20-/t16-,18?,19?/m0/s1
InChIKeyXAYPGJJBKYASCE-HAFVHYJESA-N
XLogP5.23
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate with MolForge

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Related Compounds

methyl N-propan-2-yl-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate
CID 155115484
1-phenylethyl N-carbamoylcarbamate
CID 3027881
propan-2-yl N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 116655524
methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
CID 104917471
4-(3-phenylpentanoylamino)cyclohexane-1-carboxylic acid
CID 119229843
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117
4-[(3-oxo-1-phenyl-3-propan-2-yloxypropyl)amino]cyclohexane-1-carboxylic acid
CID 122034366
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
ethanol;1-phenylethyl propanoate
CID 175279617
[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 155402605
[(1S)-1-phenylethyl] N-(aminomethoxy)carbamate
CID 139568949

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
The IUPAC name of ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate (CID 155429027) is ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate.
What is the SMILES notation for ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
The canonical SMILES for ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate is CCS/C(=N\NC(=O)O[C@@H](C)c1ccccc1)C1CCC(NC(=O)OC(C)C)CC1.
What is the InChIKey of ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
The InChIKey is XAYPGJJBKYASCE-HAFVHYJESA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-5-30-20(18-11-13-19(14-12-18)23-21(26)28-15(2)3)24-25-22(27)29-16(4)17-9-7-6-8-10-17/h6-10,15-16,18-19H,5,11-14H2,1-4H3,(H,23,26)(H,25,27)/b24-20-/t16-,18?,19?/m0/s1.
What are the key properties of ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate?
ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate has a molecular weight of 435.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-[[(1S)-1-phenylethoxy]carbonylamino]-4-(propan-2-yloxycarbonylamino)cyclohexane-1-carboximidothioate is sourced from PubChem (CID 155429027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).