1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea

C20H21N5O2S — CID 24644050

IUPAC1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C20H21N5O2S/c26-18(22-23-20(28)21-16-9-5-2-6-10-16)11-12-19(27)25-14-13-17(24-25)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,22,26)(H2,21,23,28)
InChIKeyTWWOQBHEQLKNNY-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.42
Rot. Bonds5

About 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea

1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea (PubChem CID 24644050) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea
PubChem CID24644050
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C20H21N5O2S/c26-18(22-23-20(28)21-16-9-5-2-6-10-16)11-12-19(27)25-14-13-17(24-25)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,22,26)(H2,21,23,28)
InChIKeyTWWOQBHEQLKNNY-UHFFFAOYSA-N
XLogP2.42
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
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

N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55538779
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(3-pyrrol-1-ylphenyl)butanamide
CID 55572353
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
N-cyclopentyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18106168
N-butyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51161883
N-cyclohexyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18108648
N-(2-chloro-4-methylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 25481606
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 56530291
N-[2-(diethylamino)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55346332
N-[(1S,2R)-2-ethylcyclopropyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 95628026
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360

Frequently Asked Questions

What is the IUPAC name of 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea (CID 24644050) is 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea?
The InChIKey is TWWOQBHEQLKNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-18(22-23-20(28)21-16-9-5-2-6-10-16)11-12-19(27)25-14-13-17(24-25)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,22,26)(H2,21,23,28).
What are the key properties of 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea?
1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea has a molecular weight of 395.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea is sourced from PubChem (CID 24644050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).