ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate

C25H26N2O3S — CID 2258992

IUPACethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
SMILESCCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2
InChIInChI=1S/C25H26N2O3S/c1-2-30-23(29)20-21(26-24(31)27-22(28)17-10-4-3-5-11-17)19-13-7-6-12-18(19)16-25(20)14-8-9-15-25/h3-7,10-13H,2,8-9,14-16H2,1H3,(H2,26,27,28,31)
InChIKeyKOKJHNLVAHSLKW-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.38
Rot. Bonds4

About ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate

ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate (PubChem CID 2258992) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
PubChem CID2258992
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Nameethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
SMILESCCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2
InChIInChI=1S/C25H26N2O3S/c1-2-30-23(29)20-21(26-24(31)27-22(28)17-10-4-3-5-11-17)19-13-7-6-12-18(19)16-25(20)14-8-9-15-25/h3-7,10-13H,2,8-9,14-16H2,1H3,(H2,26,27,28,31)
InChIKeyKOKJHNLVAHSLKW-UHFFFAOYSA-N
XLogP4.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
CID 3112840
ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
CID 155907111
ethyl 1-aminospiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
CID 154574156
ethyl (3S)-1-benzamido-3-propan-2-yl-3,4-dihydronaphthalene-2-carboxylate
CID 1153953
diethyl 6-(benzoylcarbamothioylamino)-5-bromo-2-hydroxyazulene-1,3-dicarboxylate
CID 10940554
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
CID 174769046

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
The IUPAC name of ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate (CID 2258992) is ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
The canonical SMILES for ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate is CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC12CCCC2.
What is the InChIKey of ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
The InChIKey is KOKJHNLVAHSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-2-30-23(29)20-21(26-24(31)27-22(28)17-10-4-3-5-11-17)19-13-7-6-12-18(19)16-25(20)14-8-9-15-25/h3-7,10-13H,2,8-9,14-16H2,1H3,(H2,26,27,28,31).
What are the key properties of ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate has a molecular weight of 434.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate is sourced from PubChem (CID 2258992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).