N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide

C23H24FN5OS — CID 59689952

IUPACN-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
SMILESCC1(C)CN(C(=S)Nc2cccc3ncccc23)CCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H24FN5OS/c1-23(2)15-28(12-13-29(23)21(30)26-17-7-3-6-16(24)14-17)22(31)27-20-10-4-9-19-18(20)8-5-11-25-19/h3-11,14H,12-13,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyKKLQFORBTUNHRU-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.70
Rot. Bonds2

About N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide

N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide (PubChem CID 59689952) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
PubChem CID59689952
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC NameN-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide
SMILESCC1(C)CN(C(=S)Nc2cccc3ncccc23)CCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C23H24FN5OS/c1-23(2)15-28(12-13-29(23)21(30)26-17-7-3-6-16(24)14-17)22(31)27-20-10-4-9-19-18(20)8-5-11-25-19/h3-11,14H,12-13,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyKKLQFORBTUNHRU-UHFFFAOYSA-N
XLogP4.70
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide (CID 59689952) is N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide is CC1(C)CN(C(=S)Nc2cccc3ncccc23)CCN1C(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
The InChIKey is KKLQFORBTUNHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-23(2)15-28(12-13-29(23)21(30)26-17-7-3-6-16(24)14-17)22(31)27-20-10-4-9-19-18(20)8-5-11-25-19/h3-11,14H,12-13,15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide?
N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2,2-dimethyl-4-(quinolin-5-ylcarbamothioyl)piperazine-1-carboxamide is sourced from PubChem (CID 59689952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).