ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate

C27H33N3O2S — CID 155907111

IUPACethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
SMILESCCOC(=O)C1=C(NNC(=S)NCc2ccccc2)c2ccccc2CC12CCCCCC2
InChIInChI=1S/C27H33N3O2S/c1-2-32-25(31)23-24(29-30-26(33)28-19-20-12-6-5-7-13-20)22-15-9-8-14-21(22)18-27(23)16-10-3-4-11-17-27/h5-9,12-15,29H,2-4,10-11,16-19H2,1H3,(H2,28,30,33)
InChIKeySFONWVJCONNRQL-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.03
Rot. Bonds6

About ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate

ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate (PubChem CID 155907111) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
PubChem CID155907111
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Nameethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
SMILESCCOC(=O)C1=C(NNC(=S)NCc2ccccc2)c2ccccc2CC12CCCCCC2
InChIInChI=1S/C27H33N3O2S/c1-2-32-25(31)23-24(29-30-26(33)28-19-20-12-6-5-7-13-20)22-15-9-8-14-21(22)18-27(23)16-10-3-4-11-17-27/h5-9,12-15,29H,2-4,10-11,16-19H2,1H3,(H2,28,30,33)
InChIKeySFONWVJCONNRQL-UHFFFAOYSA-N
XLogP5.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.03
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'}

Analyze ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(benzoylcarbamothioylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
CID 2258992
ethyl 1-aminospiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
CID 154574156
ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
CID 3112840
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
(3Z)-N-benzyl-2-oxo-3-spiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-1-ylidenepropanamide
CID 2206611
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
benzene;ethyl N-benzylcarbamate
CID 67715166
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate?
The IUPAC name of ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate (CID 155907111) is ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate is CCOC(=O)C1=C(NNC(=S)NCc2ccccc2)c2ccccc2CC12CCCCCC2.
What is the InChIKey of ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate?
The InChIKey is SFONWVJCONNRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-2-32-25(31)23-24(29-30-26(33)28-19-20-12-6-5-7-13-20)22-15-9-8-14-21(22)18-27(23)16-10-3-4-11-17-27/h5-9,12-15,29H,2-4,10-11,16-19H2,1H3,(H2,28,30,33).
What are the key properties of ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate?
ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate has a molecular weight of 463.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(benzylcarbamothioyl)hydrazinyl]spiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate is sourced from PubChem (CID 155907111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).