1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

C19H28N4O5S — CID 55706244

IUPAC1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O5S/c1-13(2)17(21-19(26)20-11-14-6-4-3-5-7-14)18(25)23-22-16(24)10-15-8-9-29(27,28)12-15/h3-7,13,15,17H,8-12H2,1-2H3,(H,22,24)(H,23,25)(H2,20,21,26)
InChIKeyRRXWWLHUOJMCIS-UHFFFAOYSA-N
MW424.52 g/mol
LogP0.48
Rot. Bonds7

About 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 55706244) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID55706244
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N4O5S/c1-13(2)17(21-19(26)20-11-14-6-4-3-5-7-14)18(25)23-22-16(24)10-15-8-9-29(27,28)12-15/h3-7,13,15,17H,8-12H2,1-2H3,(H,22,24)(H,23,25)(H2,20,21,26)
InChIKeyRRXWWLHUOJMCIS-UHFFFAOYSA-N
XLogP0.48
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
1-benzyl-3-[1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55914482
N-benzyl-2-(1,1-dioxothian-3-yl)acetamide
CID 110850619
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548
N-(2-benzylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408989
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (CID 55706244) is 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)C(NC(=O)NCc1ccccc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is RRXWWLHUOJMCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-13(2)17(21-19(26)20-11-14-6-4-3-5-7-14)18(25)23-22-16(24)10-15-8-9-29(27,28)12-15/h3-7,13,15,17H,8-12H2,1-2H3,(H,22,24)(H,23,25)(H2,20,21,26).
What are the key properties of 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 424.52 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 55706244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).