N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide

C23H32ClN3S — CID 7319831

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClN3S/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)25-22(28)27-7-5-26(6-8-27)21-4-2-3-20(24)12-21/h2-4,12,16-19H,5-11,13-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyYIPMCWHVLVBGBE-LXGFQCHUSA-N
MW418.05 g/mol
LogP4.94
Rot. Bonds3

About N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide

N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 7319831) has the molecular formula C23H32ClN3S and a molecular weight of 418.05 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
PubChem CID7319831
Molecular FormulaC23H32ClN3S
Molecular Weight418.05 g/mol
Exact Mass417.20
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32ClN3S/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)25-22(28)27-7-5-26(6-8-27)21-4-2-3-20(24)12-21/h2-4,12,16-19H,5-11,13-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyYIPMCWHVLVBGBE-LXGFQCHUSA-N
XLogP4.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.05
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide (CID 7319831) is N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide is C[C@H](NC(=S)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is YIPMCWHVLVBGBE-LXGFQCHUSA-N. The full InChI is InChI=1S/C23H32ClN3S/c1-16(23-13-17-9-18(14-23)11-19(10-17)15-23)25-22(28)27-7-5-26(6-8-27)21-4-2-3-20(24)12-21/h2-4,12,16-19H,5-11,13-15H2,1H3,(H,25,28)/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 418.05 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 7319831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).