N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C18H23ClFN5S — CID 19293308

IUPACN-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)c(C)n1
InChIInChI=1S/C18H23ClFN5S/c1-3-25-12-14(13(2)22-25)11-23-6-8-24(9-7-23)18(26)21-15-4-5-17(20)16(19)10-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,26)
InChIKeyFFVUCUGIDOMQLJ-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.52
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19293308) has the molecular formula C18H23ClFN5S and a molecular weight of 395.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19293308
Molecular FormulaC18H23ClFN5S
Molecular Weight395.94 g/mol
Exact Mass395.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)c(C)n1
InChIInChI=1S/C18H23ClFN5S/c1-3-25-12-14(13(2)22-25)11-23-6-8-24(9-7-23)18(26)21-15-4-5-17(20)16(19)10-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,26)
InChIKeyFFVUCUGIDOMQLJ-UHFFFAOYSA-N
XLogP3.52
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293335
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19293322
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293332
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3-chlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 19293600
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291744
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19293308) is N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is CCn1cc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)c(C)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is FFVUCUGIDOMQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5S/c1-3-25-12-14(13(2)22-25)11-23-6-8-24(9-7-23)18(26)21-15-4-5-17(20)16(19)10-15/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,21,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 395.94 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19293308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).