tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate

C15H22N4O3S — CID 2823379

IUPACtert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C15H22N4O3S/c1-15(2,3)22-14(21)17-10-12(20)18-19-13(23)16-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,21)(H,18,20)(H2,16,19,23)
InChIKeyGEJSYVDGHNJRPQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate (PubChem CID 2823379) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate
PubChem CID2823379
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Nametert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C15H22N4O3S/c1-15(2,3)22-14(21)17-10-12(20)18-19-13(23)16-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,21)(H,18,20)(H2,16,19,23)
InChIKeyGEJSYVDGHNJRPQ-UHFFFAOYSA-N
XLogP1.21
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 118716318
CID 118716318
methyl N-(benzylcarbamothioylamino)carbamate
CID 2478216
Phenylalanine derivative, 48
CID 11652420
tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2747247
tert-butyl N-[2-(benzylcarbamothioylamino)ethyl]carbamate
CID 2795717
N-benzyl-2-[(4-methylpiperazin-1-yl)acetyl]hydrazinecarbothioamide
CID 14229322
tert-butyl N-[tert-butylcarbamothioyl-[(3-fluorophenyl)methyl]amino]carbamate
CID 17998042
ethyl N-(benzylcarbamothioylamino)carbamate
CID 2743858
tert-butyl N-[[2-[benzyl(methyl)amino]-2-oxoethyl]-carbamothioylamino]carbamate
CID 162421351
tert-butyl N-[(2-amino-2-oxoethyl)-benzylamino]carbamate
CID 11536447
tert-butyl N-[(4-fluorophenyl)methylcarbamothioylamino]carbamate
CID 8088031
N-cyclopropyl-2-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-2-oxoacetamide
CID 8476728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate (CID 2823379) is tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate?
The InChIKey is GEJSYVDGHNJRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-15(2,3)22-14(21)17-10-12(20)18-19-13(23)16-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,21)(H,18,20)(H2,16,19,23).
What are the key properties of tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate has a molecular weight of 338.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 2823379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).