4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide

C20H23F2N3S — CID 19574397

IUPAC4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESFc1cccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c1F
InChIInChI=1S/C20H23F2N3S/c21-18-8-4-7-17(19(18)22)15-24-11-13-25(14-12-24)20(26)23-10-9-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,23,26)
InChIKeyBYFSAIPYFXNRKQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.20
Rot. Bonds5

About 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide

4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 19574397) has the molecular formula C20H23F2N3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID19574397
Molecular FormulaC20H23F2N3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESFc1cccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c1F
InChIInChI=1S/C20H23F2N3S/c21-18-8-4-7-17(19(18)22)15-24-11-13-25(14-12-24)20(26)23-10-9-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,23,26)
InChIKeyBYFSAIPYFXNRKQ-UHFFFAOYSA-N
XLogP3.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.20
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

N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 17024063
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 8500127
N-[2-(2-fluorophenyl)ethyl]-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113109022
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 19574397) is 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is Fc1cccc(CN2CCN(C(=S)NCCc3ccccc3)CC2)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is BYFSAIPYFXNRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3S/c21-18-8-4-7-17(19(18)22)15-24-11-13-25(14-12-24)20(26)23-10-9-16-5-2-1-3-6-16/h1-8H,9-15H2,(H,23,26).
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 375.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19574397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).