ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H20FN3O2S2 — CID 2368453

IUPACethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NN=Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C19H20FN3O2S2/c1-2-25-18(24)16-14-5-3-4-6-15(14)27-17(16)22-19(26)23-21-11-12-7-9-13(20)10-8-12/h7-11H,2-6H2,1H3,(H2,22,23,26)
InChIKeyLBCZZBTUCRHXJG-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.26
Rot. Bonds5

About ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2368453) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2368453
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC Nameethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NN=Cc2ccc(F)cc2)sc2c1CCCC2
InChIInChI=1S/C19H20FN3O2S2/c1-2-25-18(24)16-14-5-3-4-6-15(14)27-17(16)22-19(26)23-21-11-12-7-9-13(20)10-8-12/h7-11H,2-6H2,1H3,(H2,22,23,26)
InChIKeyLBCZZBTUCRHXJG-UHFFFAOYSA-N
XLogP4.26
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(2Z)-2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6023081
ethyl 2-[[2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3683369
ethyl 2-[[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4115647
ethyl 2-[[2-[(2E)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6050126
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3617430
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135604113
ethyl 2-[(1,3-benzodioxol-5-ylmethylideneamino)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19168826
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905703

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2368453) is ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NN=Cc2ccc(F)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LBCZZBTUCRHXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-2-25-18(24)16-14-5-3-4-6-15(14)27-17(16)22-19(26)23-21-11-12-7-9-13(20)10-8-12/h7-11H,2-6H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2368453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).