ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate

C20H27BrN2O4S — CID 17231078

IUPACethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)CC1
InChIInChI=1S/C20H27BrN2O4S/c1-4-26-19(25)14-7-9-23(10-8-14)20(28)22-18(24)15-5-6-17(16(21)11-15)27-12-13(2)3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,22,24,28)
InChIKeyHZAMGMVBALPBBB-UHFFFAOYSA-N
MW471.42 g/mol
LogP3.77
Rot. Bonds6

About ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate

ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate (PubChem CID 17231078) has the molecular formula C20H27BrN2O4S and a molecular weight of 471.42 g/mol. Its IUPAC name is ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
PubChem CID17231078
Molecular FormulaC20H27BrN2O4S
Molecular Weight471.42 g/mol
Exact Mass470.09
IUPAC Nameethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)CC1
InChIInChI=1S/C20H27BrN2O4S/c1-4-26-19(25)14-7-9-23(10-8-14)20(28)22-18(24)15-5-6-17(16(21)11-15)27-12-13(2)3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,22,24,28)
InChIKeyHZAMGMVBALPBBB-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231029
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
3-bromo-4-(3-methylbutoxy)-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 17339658
1-[3-bromo-4-(2-methylpropoxy)benzoyl]piperidine-4-carbohydrazide
CID 54794181
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[(3-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231101
ethyl 1-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylate
CID 17230864
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate (CID 17231078) is ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)NC(=O)c2ccc(OCC(C)C)c(Br)c2)CC1.
What is the InChIKey of ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is HZAMGMVBALPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O4S/c1-4-26-19(25)14-7-9-23(10-8-14)20(28)22-18(24)15-5-6-17(16(21)11-15)27-12-13(2)3/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,22,24,28).
What are the key properties of ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 471.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 17231078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).