N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

C18H20FN3OS — CID 776634

IUPACN-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3OS/c1-23-17-5-3-2-4-16(17)21-10-12-22(13-11-21)18(24)20-15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3,(H,20,24)
InChIKeyJCPIWTOZSRDACY-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.35
Rot. Bonds3

About N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 776634) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID776634
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC NameN-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3OS/c1-23-17-5-3-2-4-16(17)21-10-12-22(13-11-21)18(24)20-15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3,(H,20,24)
InChIKeyJCPIWTOZSRDACY-UHFFFAOYSA-N
XLogP3.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 776634) is N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is JCPIWTOZSRDACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-23-17-5-3-2-4-16(17)21-10-12-22(13-11-21)18(24)20-15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3,(H,20,24).
What are the key properties of N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 345.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 776634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).