methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate

C19H20FN3O2S — CID 95911907

IUPACmethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O2S/c1-25-18(24)16-4-2-3-5-17(16)21-19(26)23-12-10-22(11-13-23)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,26)
InChIKeyXOBCBBSTHNGKHN-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.13
Rot. Bonds3

About methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate

methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate (PubChem CID 95911907) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
PubChem CID95911907
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20FN3O2S/c1-25-18(24)16-4-2-3-5-17(16)21-19(26)23-12-10-22(11-13-23)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,26)
InChIKeyXOBCBBSTHNGKHN-UHFFFAOYSA-N
XLogP3.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
4-(4-fluorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23877991
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
CID 5172979
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
CID 2216789
2-chloro-N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]benzamide
CID 3775854
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7037118
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654409
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate (CID 95911907) is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate?
The InChIKey is XOBCBBSTHNGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-25-18(24)16-4-2-3-5-17(16)21-19(26)23-12-10-22(11-13-23)15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,26).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate?
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate has a molecular weight of 373.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 95911907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).