(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione

C19H21FN2O2S — CID 3706873

IUPAC(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
SMILESCOc1ccc(C(=S)N2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C19H21FN2O2S/c1-23-17-8-7-14(13-18(17)24-2)19(25)22-11-9-21(10-12-22)16-6-4-3-5-15(16)20/h3-8,13H,9-12H2,1-2H3
InChIKeyVMWOMBOBBWADRA-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.34
Rot. Bonds4

About (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione

(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione (PubChem CID 3706873) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
PubChem CID3706873
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
SMILESCOc1ccc(C(=S)N2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C19H21FN2O2S/c1-23-17-8-7-14(13-18(17)24-2)19(25)22-11-9-21(10-12-22)16-6-4-3-5-15(16)20/h3-8,13H,9-12H2,1-2H3
InChIKeyVMWOMBOBBWADRA-UHFFFAOYSA-N
XLogP3.34
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 1303892
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione
CID 1293347
[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
[3-(ethoxymethyl)-4-methoxyphenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 36840255
(2-bromo-4-methoxy-1-benzofuran-6-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 91958123
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126264894
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
CID 55821119
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione (CID 3706873) is (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione is COc1ccc(C(=S)N2CCN(c3ccccc3F)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
The InChIKey is VMWOMBOBBWADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-23-17-8-7-14(13-18(17)24-2)19(25)22-11-9-21(10-12-22)16-6-4-3-5-15(16)20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione?
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione has a molecular weight of 360.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 3706873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).