ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate

C23H29FN2O2S — CID 4171331

IUPACethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate
SMILESCCOC(=O)CC(C(C)C)N(Cc1ccc(F)cc1)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C23H29FN2O2S/c1-5-28-22(27)14-21(16(2)3)26(15-18-9-11-19(24)12-10-18)23(29)25-20-8-6-7-17(4)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyBQIDZCMVWFBDKJ-UHFFFAOYSA-N
MW416.56 g/mol
LogP5.31
Rot. Bonds8

About ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate

ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate (PubChem CID 4171331) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate
PubChem CID4171331
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Nameethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate
SMILESCCOC(=O)CC(C(C)C)N(Cc1ccc(F)cc1)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C23H29FN2O2S/c1-5-28-22(27)14-21(16(2)3)26(15-18-9-11-19(24)12-10-18)23(29)25-20-8-6-7-17(4)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyBQIDZCMVWFBDKJ-UHFFFAOYSA-N
XLogP5.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(4-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 859070
Ethyl 1-[(2,3-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 972763
Ethyl 1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 4662250
1-m-Tolylthiocarbamoyl-piperidine-4-carboxylic acid ethyl ester
CID 694121
Methyl (4-{[(4-fluorobenzyl)carbamothioyl]amino}phenyl)acetate
CID 899258
Ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 891954
Ethyl 1-[(4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 2945974
Ethyl 1-{[(4-anilinophenyl)amino]carbonothioyl}-3-piperidinecarboxylate
CID 2946400
Ethyl 1-[(3,5-dimethylanilino)carbothioyl]-3-piperidinecarboxylate
CID 3768424
Ethyl 1-[(2,4-dimethylanilino)carbothioyl]-3-piperidinecarboxylate
CID 3839820
Ethyl 3-[cyclohexyl(phenylcarbamothioyl)amino]propanoate
CID 3950883
ethyl 4-[4-[(4-fluoro-3-methylphenyl)carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56670096

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate (CID 4171331) is ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate is CCOC(=O)CC(C(C)C)N(Cc1ccc(F)cc1)C(=S)Nc1cccc(C)c1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate?
The InChIKey is BQIDZCMVWFBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-5-28-22(27)14-21(16(2)3)26(15-18-9-11-19(24)12-10-18)23(29)25-20-8-6-7-17(4)13-20/h6-13,16,21H,5,14-15H2,1-4H3,(H,25,29).
What are the key properties of ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate?
ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate has a molecular weight of 416.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methyl-[(3-methylphenyl)carbamothioyl]amino]-4-methylpentanoate is sourced from PubChem (CID 4171331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).