N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide

C18H17Cl2F2N3S — CID 19574283

IUPACN-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1ccc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C18H17Cl2F2N3S/c19-15-9-13(21)2-1-12(15)11-24-5-7-25(8-6-24)18(26)23-14-3-4-17(22)16(20)10-14/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyGHUWFGZHQYXZPB-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.79
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574283) has the molecular formula C18H17Cl2F2N3S and a molecular weight of 416.32 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19574283
Molecular FormulaC18H17Cl2F2N3S
Molecular Weight416.32 g/mol
Exact Mass415.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESFc1ccc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C18H17Cl2F2N3S/c19-15-9-13(21)2-1-12(15)11-24-5-7-25(8-6-24)18(26)23-14-3-4-17(22)16(20)10-14/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKeyGHUWFGZHQYXZPB-UHFFFAOYSA-N
XLogP4.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.79
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-(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-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293308
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19574293
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574284
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
CID 19574278
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574321
4-[(2-chloro-4-fluorophenyl)methyl]-N-(2,3-dihydro-1H-inden-5-yl)piperazine-1-carboxamide
CID 17249741

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19574283) is N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide is Fc1ccc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is GHUWFGZHQYXZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3S/c19-15-9-13(21)2-1-12(15)11-24-5-7-25(8-6-24)18(26)23-14-3-4-17(22)16(20)10-14/h1-4,9-10H,5-8,11H2,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 416.32 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).