N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide

C21H26ClN3S — CID 17270323

IUPACN-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3S/c1-3-16(2)17-7-9-19(10-8-17)23-21(26)25-13-11-24(12-14-25)20-6-4-5-18(22)15-20/h4-10,15-16H,3,11-14H2,1-2H3,(H,23,26)
InChIKeyXMQKXEQIEQZJTP-UHFFFAOYSA-N
MW387.98 g/mol
LogP5.37
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide

N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 17270323) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
PubChem CID17270323
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC NameN-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3S/c1-3-16(2)17-7-9-19(10-8-17)23-21(26)25-13-11-24(12-14-25)20-6-4-5-18(22)15-20/h4-10,15-16H,3,11-14H2,1-2H3,(H,23,26)
InChIKeyXMQKXEQIEQZJTP-UHFFFAOYSA-N
XLogP5.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.37
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

4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2211578
N-[4-[(2S)-butan-2-yl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 40635402
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
4-(3-chlorophenyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 112824938
1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
CID 2930662
N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108531813
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide (CID 17270323) is N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide is CCC(C)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is XMQKXEQIEQZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-3-16(2)17-7-9-19(10-8-17)23-21(26)25-13-11-24(12-14-25)20-6-4-5-18(22)15-20/h4-10,15-16H,3,11-14H2,1-2H3,(H,23,26).
What are the key properties of N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide?
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 387.98 g/mol, XLogP of 5.37, 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-(3-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17270323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).