1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea

C22H25N3O2S — CID 31529199

IUPAC1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)NNC(=S)NCc1ccccc1
InChIInChI=1S/C22H25N3O2S/c26-20(19-11-10-17-8-4-5-9-18(17)14-19)12-13-21(27)24-25-22(28)23-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,(H,24,27)(H2,23,25,28)
InChIKeyXXOFLZUQMGXSNE-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.22
Rot. Bonds6

About 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea

1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea (PubChem CID 31529199) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea
PubChem CID31529199
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)NNC(=S)NCc1ccccc1
InChIInChI=1S/C22H25N3O2S/c26-20(19-11-10-17-8-4-5-9-18(17)14-19)12-13-21(27)24-25-22(28)23-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,(H,24,27)(H2,23,25,28)
InChIKeyXXOFLZUQMGXSNE-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9393455
N-[(4-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 30855920
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 34557995
N-[(2-methylphenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9104253
N-(2-benzylsulfanylethyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 31334457
N'-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]thiophene-2-carbohydrazide
CID 9479209
1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 18230613
dimethyl-[(1S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]-1-phenylethyl]azanium
CID 9166718
N-[2-(4-aminophenyl)ethyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 119547831
4-oxo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55841075
N-[2-(benzylcarbamoyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703574

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea (CID 31529199) is 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea is O=C(CCC(=O)c1ccc2c(c1)CCCC2)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea?
The InChIKey is XXOFLZUQMGXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-20(19-11-10-17-8-4-5-9-18(17)14-19)12-13-21(27)24-25-22(28)23-15-16-6-2-1-3-7-16/h1-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,(H,24,27)(H2,23,25,28).
What are the key properties of 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea?
1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea has a molecular weight of 395.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea is sourced from PubChem (CID 31529199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).