2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide

C17H23N3O3S — CID 174330576

IUPAC2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
SMILESCC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=S)c1ccccc1
InChIInChI=1S/C17H23N3O3S/c1-10(13(4)21)18-15(22)11(2)19-16(23)12(3)20-17(24)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,18,22)(H,19,23)(H,20,24)
InChIKeyREYOWKAJBCQXGS-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.94
Rot. Bonds7

About 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide

2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide (PubChem CID 174330576) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
PubChem CID174330576
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
SMILESCC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=S)c1ccccc1
InChIInChI=1S/C17H23N3O3S/c1-10(13(4)21)18-15(22)11(2)19-16(23)12(3)20-17(24)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,18,22)(H,19,23)(H,20,24)
InChIKeyREYOWKAJBCQXGS-UHFFFAOYSA-N
XLogP0.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate
CID 44890688
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
N-[1-(1,3-dihydroxypropan-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 65315325
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-hydroxy-2-methyl-3-oxo-3-phenylpropanamide
CID 3725961
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
CID 58459766

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide?
The IUPAC name of 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide (CID 174330576) is 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide.
What is the SMILES notation for 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide?
The canonical SMILES for 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide is CC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=S)c1ccccc1.
What is the InChIKey of 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide?
The InChIKey is REYOWKAJBCQXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-10(13(4)21)18-15(22)11(2)19-16(23)12(3)20-17(24)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,18,22)(H,19,23)(H,20,24).
What are the key properties of 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide?
2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide has a molecular weight of 349.46 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide is sourced from PubChem (CID 174330576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).