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

C19H22FN3S — CID 858977

IUPACN-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H22FN3S/c1-2-15-7-3-5-9-17(15)21-19(24)23-13-11-22(12-14-23)18-10-6-4-8-16(18)20/h3-10H,2,11-14H2,1H3,(H,21,24)
InChIKeySLSQFPHWCRRUQU-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.91
Rot. Bonds3

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

N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 858977) has the molecular formula C19H22FN3S and a molecular weight of 343.47 g/mol. Its IUPAC name is N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID858977
Molecular FormulaC19H22FN3S
Molecular Weight343.47 g/mol
Exact Mass343.15
IUPAC NameN-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H22FN3S/c1-2-15-7-3-5-9-17(15)21-19(24)23-13-11-22(12-14-23)18-10-6-4-8-16(18)20/h3-10H,2,11-14H2,1H3,(H,21,24)
InChIKeySLSQFPHWCRRUQU-UHFFFAOYSA-N
XLogP3.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide (CID 858977) is N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide is CCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is SLSQFPHWCRRUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3S/c1-2-15-7-3-5-9-17(15)21-19(24)23-13-11-22(12-14-23)18-10-6-4-8-16(18)20/h3-10H,2,11-14H2,1H3,(H,21,24).
What are the key properties of N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 343.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 858977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).