methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate

C17H18FN3O2S2 — CID 12005375

IUPACmethyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O2S2/c1-23-16(22)15-14(6-11-25-15)19-17(24)21-9-7-20(8-10-21)13-4-2-12(18)3-5-13/h2-6,11H,7-10H2,1H3,(H,19,24)
InChIKeyTVPPOTVJEWJAKP-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.19
Rot. Bonds3

About methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate (PubChem CID 12005375) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
PubChem CID12005375
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Namemethyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O2S2/c1-23-16(22)15-14(6-11-25-15)19-17(24)21-9-7-20(8-10-21)13-4-2-12(18)3-5-13/h2-6,11H,7-10H2,1H3,(H,19,24)
InChIKeyTVPPOTVJEWJAKP-UHFFFAOYSA-N
XLogP3.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.19
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

Methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610946
Methyl 3-{[cyclohexyl(methyl)carbamothioyl]amino}thiophene-2-carboxylate
CID 4610977
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-({[4-(2-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 3389621
Methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610944
Methyl 3-[(anilinocarbonothioyl)amino]thiophene-2-carboxylate
CID 6621269
Methyl 3-[(3-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 9550246
Methyl 3-[(piperidin-1-ylcarbonothioyl)amino]thiophene-2-carboxylate
CID 9551121
Methyl 3-{[(2-methylpiperidin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 9551122
Methyl 3-({[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 12005376
Methyl 3-[(4-ethylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 16193786
Methyl 3-{[(4-methylpiperazin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 16193936

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate (CID 12005375) is methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The InChIKey is TVPPOTVJEWJAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c1-23-16(22)15-14(6-11-25-15)19-17(24)21-9-7-20(8-10-21)13-4-2-12(18)3-5-13/h2-6,11H,7-10H2,1H3,(H,19,24).
What are the key properties of methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 12005375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).