4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

C20H32N4O3S — CID 9149845

IUPAC4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NNC(=S)NCCC(C)C)C(C)C)cc1
InChIInChI=1S/C20H32N4O3S/c1-6-27-16-9-7-15(8-10-16)18(25)22-17(14(4)5)19(26)23-24-20(28)21-12-11-13(2)3/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,22,25)(H,23,26)(H2,21,24,28)/t17-/m0/s1
InChIKeyNBHNWAXTFFGDLE-KRWDZBQOSA-N
MW408.57 g/mol
LogP2.38
Rot. Bonds9

About 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 9149845) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID9149845
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NNC(=S)NCCC(C)C)C(C)C)cc1
InChIInChI=1S/C20H32N4O3S/c1-6-27-16-9-7-15(8-10-16)18(25)22-17(14(4)5)19(26)23-24-20(28)21-12-11-13(2)3/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,22,25)(H,23,26)(H2,21,24,28)/t17-/m0/s1
InChIKeyNBHNWAXTFFGDLE-KRWDZBQOSA-N
XLogP2.38
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.38
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

4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
N-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586
2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 9149789
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31728604

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 9149845) is 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)N[C@H](C(=O)NNC(=S)NCCC(C)C)C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is NBHNWAXTFFGDLE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-6-27-16-9-7-15(8-10-16)18(25)22-17(14(4)5)19(26)23-24-20(28)21-12-11-13(2)3/h7-10,13-14,17H,6,11-12H2,1-5H3,(H,22,25)(H,23,26)(H2,21,24,28)/t17-/m0/s1.
What are the key properties of 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 408.57 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9149845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).