N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide

C19H22FN3O2S — CID 19654388

IUPACN-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C19H22FN3O2S/c1-24-17-8-5-15(13-18(17)25-2)21-19(26)23-11-9-22(10-12-23)16-6-3-14(20)4-7-16/h3-8,13H,9-12H2,1-2H3,(H,21,26)
InChIKeyFDPIMOMVWBMSLY-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.36
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide

N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 19654388) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
PubChem CID19654388
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC NameN-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C19H22FN3O2S/c1-24-17-8-5-15(13-18(17)25-2)21-19(26)23-11-9-22(10-12-23)16-6-3-14(20)4-7-16/h3-8,13H,9-12H2,1-2H3,(H,21,26)
InChIKeyFDPIMOMVWBMSLY-UHFFFAOYSA-N
XLogP3.36
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.36
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

4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593
N'-(3,4-dimethoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268704
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
CID 2216789
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide (CID 19654388) is N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is FDPIMOMVWBMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-24-17-8-5-15(13-18(17)25-2)21-19(26)23-11-9-22(10-12-23)16-6-3-14(20)4-7-16/h3-8,13H,9-12H2,1-2H3,(H,21,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide?
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 375.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).