4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide

C19H22FN3O2S — CID 177332519

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
SMILESCc1cc(N2CCN(c3ccc(F)cc3)CC2)ccc1C(=O)O.NC=S
InChIInChI=1S/C18H19FN2O2.CH3NS/c1-13-12-16(6-7-17(13)18(22)23)21-10-8-20(9-11-21)15-4-2-14(19)3-5-15;2-1-3/h2-7,12H,8-11H2,1H3,(H,22,23);1H,(H2,2,3)
InChIKeyOHBMKLCHPPLRGU-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.06
Rot. Bonds3

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide

4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide (PubChem CID 177332519) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
PubChem CID177332519
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
SMILESCc1cc(N2CCN(c3ccc(F)cc3)CC2)ccc1C(=O)O.NC=S
InChIInChI=1S/C18H19FN2O2.CH3NS/c1-13-12-16(6-7-17(13)18(22)23)21-10-8-20(9-11-21)15-4-2-14(19)3-5-15;2-1-3/h2-7,12H,8-11H2,1H3,(H,22,23);1H,(H2,2,3)
InChIKeyOHBMKLCHPPLRGU-UHFFFAOYSA-N
XLogP3.06
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
4-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbenzoic acid
CID 103496508
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000
2-[(4-fluorobenzoyl)amino]-5-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 50782097
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate
CID 177332513
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid
CID 72941267
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide (CID 177332519) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide is Cc1cc(N2CCN(c3ccc(F)cc3)CC2)ccc1C(=O)O.NC=S.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide?
The InChIKey is OHBMKLCHPPLRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2.CH3NS/c1-13-12-16(6-7-17(13)18(22)23)21-10-8-20(9-11-21)15-4-2-14(19)3-5-15;2-1-3/h2-7,12H,8-11H2,1H3,(H,22,23);1H,(H2,2,3).
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide?
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide has a molecular weight of 375.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide is sourced from PubChem (CID 177332519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).