tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

C19H28N4O3S — CID 2747247

IUPACtert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=S)NCC1CC1
InChIInChI=1S/C19H28N4O3S/c1-19(2,3)26-18(25)21-15(11-13-7-5-4-6-8-13)16(24)22-23-17(27)20-12-14-9-10-14/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,24)(H2,20,23,27)/t15-/m0/s1
InChIKeyTUFMAFWHGQEWTH-HNNXBMFYSA-N
MW392.53 g/mol
LogP2.03
Rot. Bonds6

About tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 2747247) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID2747247
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Nametert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=S)NCC1CC1
InChIInChI=1S/C19H28N4O3S/c1-19(2,3)26-18(25)21-15(11-13-7-5-4-6-8-13)16(24)22-23-17(27)20-12-14-9-10-14/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,24)(H2,20,23,27)/t15-/m0/s1
InChIKeyTUFMAFWHGQEWTH-HNNXBMFYSA-N
XLogP2.03
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 2747247) is tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=S)NCC1CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is TUFMAFWHGQEWTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-19(2,3)26-18(25)21-15(11-13-7-5-4-6-8-13)16(24)22-23-17(27)20-12-14-9-10-14/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,24)(H2,20,23,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 392.53 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(cyclopropylmethylcarbamothioyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 2747247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).