N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide

C21H26FN3S — CID 19654909

IUPACN-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H26FN3S/c1-3-16(2)17-8-10-18(11-9-17)23-21(26)25-14-12-24(13-15-25)20-7-5-4-6-19(20)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyMLOVAOMHIBQRNS-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.86
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide

N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 19654909) has the molecular formula C21H26FN3S and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID19654909
Molecular FormulaC21H26FN3S
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC NameN-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H26FN3S/c1-3-16(2)17-8-10-18(11-9-17)23-21(26)25-14-12-24(13-15-25)20-7-5-4-6-19(20)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyMLOVAOMHIBQRNS-UHFFFAOYSA-N
XLogP4.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.86
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-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 23905679
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
CID 2459541
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
2-ethyl-N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]butanamide
CID 17309248
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 3709597

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide (CID 19654909) is N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide is CCC(C)c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is MLOVAOMHIBQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3S/c1-3-16(2)17-8-10-18(11-9-17)23-21(26)25-14-12-24(13-15-25)20-7-5-4-6-19(20)22/h4-11,16H,3,12-15H2,1-2H3,(H,23,26).
What are the key properties of N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide?
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 371.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).