ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate

C34H46N4O4S — CID 123437476

IUPACethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate
SMILESCC.CC.CCOC(=O)NC(=S)c1ccccc1.NNC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C20H23N3O2.C10H11NO2S.2C2H6/c21-22-14-9-11-23(12-10-14)20(24)25-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;1-2-13-10(12)11-9(14)8-6-4-3-5-7-8;2*1-2/h1-8,14,19,22H,9-13,21H2;3-7H,2H2,1H3,(H,11,12,14);2*1-2H3
InChIKeyAEJFHQKAIYHRJE-UHFFFAOYSA-N
MW606.83 g/mol
LogP7.02
Rot. Bonds5

About ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate

ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate (PubChem CID 123437476) has the molecular formula C34H46N4O4S and a molecular weight of 606.83 g/mol. Its IUPAC name is ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate
PubChem CID123437476
Molecular FormulaC34H46N4O4S
Molecular Weight606.83 g/mol
Exact Mass606.32
IUPAC Nameethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate
SMILESCC.CC.CCOC(=O)NC(=S)c1ccccc1.NNC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C20H23N3O2.C10H11NO2S.2C2H6/c21-22-14-9-11-23(12-10-14)20(24)25-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;1-2-13-10(12)11-9(14)8-6-4-3-5-7-8;2*1-2/h1-8,14,19,22H,9-13,21H2;3-7H,2H2,1H3,(H,11,12,14);2*1-2H3
InChIKeyAEJFHQKAIYHRJE-UHFFFAOYSA-N
XLogP7.02
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.83
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 4-(1-hydroxyethyl)piperidine-1-carboxylate
CID 106837102
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
9H-fluoren-9-ylmethyl N-benzoylcarbamate
CID 10020316
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate?
The IUPAC name of ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate (CID 123437476) is ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate.
What is the SMILES notation for ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate?
The canonical SMILES for ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate is CC.CC.CCOC(=O)NC(=S)c1ccccc1.NNC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate?
The InChIKey is AEJFHQKAIYHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.C10H11NO2S.2C2H6/c21-22-14-9-11-23(12-10-14)20(24)25-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19;1-2-13-10(12)11-9(14)8-6-4-3-5-7-8;2*1-2/h1-8,14,19,22H,9-13,21H2;3-7H,2H2,1H3,(H,11,12,14);2*1-2H3.
What are the key properties of ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate?
ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate has a molecular weight of 606.83 g/mol, XLogP of 7.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-(benzenecarbonothioyl)carbamate;9H-fluoren-9-ylmethyl 4-hydrazinylpiperidine-1-carboxylate is sourced from PubChem (CID 123437476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).