4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C18H23ClFN5S — CID 19291413

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CNC(=S)N2CCN(Cc3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C18H23ClFN5S/c1-2-25-12-14(11-22-25)10-21-18(26)24-8-6-23(7-9-24)13-15-16(19)4-3-5-17(15)20/h3-5,11-12H,2,6-10,13H2,1H3,(H,21,26)
InChIKeyCMNCFRNFBFVVPJ-UHFFFAOYSA-N
MW395.94 g/mol
LogP2.89
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291413) has the molecular formula C18H23ClFN5S and a molecular weight of 395.94 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291413
Molecular FormulaC18H23ClFN5S
Molecular Weight395.94 g/mol
Exact Mass395.13
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CNC(=S)N2CCN(Cc3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C18H23ClFN5S/c1-2-25-12-14(11-22-25)10-21-18(26)24-8-6-23(7-9-24)13-15-16(19)4-3-5-17(15)20/h3-5,11-12H,2,6-10,13H2,1H3,(H,21,26)
InChIKeyCMNCFRNFBFVVPJ-UHFFFAOYSA-N
XLogP2.89
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291413) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is CCn1cc(CNC(=S)N2CCN(Cc3c(F)cccc3Cl)CC2)cn1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is CMNCFRNFBFVVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5S/c1-2-25-12-14(11-22-25)10-21-18(26)24-8-6-23(7-9-24)13-15-16(19)4-3-5-17(15)20/h3-5,11-12H,2,6-10,13H2,1H3,(H,21,26).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 395.94 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).