4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide

C17H16ClF2N3S — CID 19654594

IUPAC4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C17H16ClF2N3S/c18-12-2-1-3-14(10-12)22-6-8-23(9-7-22)17(24)21-16-5-4-13(19)11-15(16)20/h1-5,10-11H,6-9H2,(H,21,24)
InChIKeyNNTNPHJKFCVPDL-UHFFFAOYSA-N
MW367.85 g/mol
LogP4.14
Rot. Bonds2

About 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide (PubChem CID 19654594) has the molecular formula C17H16ClF2N3S and a molecular weight of 367.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
PubChem CID19654594
Molecular FormulaC17H16ClF2N3S
Molecular Weight367.85 g/mol
Exact Mass367.07
IUPAC Name4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C17H16ClF2N3S/c18-12-2-1-3-14(10-12)22-6-8-23(9-7-22)17(24)21-16-5-4-13(19)11-15(16)20/h1-5,10-11H,6-9H2,(H,21,24)
InChIKeyNNTNPHJKFCVPDL-UHFFFAOYSA-N
XLogP4.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
N-(2,4-difluorophenyl)azepane-1-carbothioamide
CID 19654117
4-(4-chlorophenyl)-N-(3-fluorophenyl)piperazine-1-carbothioamide
CID 17298778
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
N-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1329053
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)acetamide
CID 3472016
(2-chloro-5-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 71822560

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide (CID 19654594) is 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c(F)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide?
The InChIKey is NNTNPHJKFCVPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3S/c18-12-2-1-3-14(10-12)22-6-8-23(9-7-22)17(24)21-16-5-4-13(19)11-15(16)20/h1-5,10-11H,6-9H2,(H,21,24).
What are the key properties of 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide has a molecular weight of 367.85 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).