N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide

C18H17ClFN3OS — CID 17376762

IUPACN-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17ClFN3OS/c19-14-2-1-3-16(12-14)22-8-10-23(11-9-22)18(25)21-17(24)13-4-6-15(20)7-5-13/h1-7,12H,8-11H2,(H,21,24,25)
InChIKeyYJYGTWFLCJSFME-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.32
Rot. Bonds2

About N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide

N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide (PubChem CID 17376762) has the molecular formula C18H17ClFN3OS and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
PubChem CID17376762
Molecular FormulaC18H17ClFN3OS
Molecular Weight377.87 g/mol
Exact Mass377.08
IUPAC NameN-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17ClFN3OS/c19-14-2-1-3-16(12-14)22-8-10-23(11-9-22)18(25)21-17(24)13-4-6-15(20)7-5-13/h1-7,12H,8-11H2,(H,21,24,25)
InChIKeyYJYGTWFLCJSFME-UHFFFAOYSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.32
H-Bond Donors ≤ 51
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-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide?
The IUPAC name of N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide (CID 17376762) is N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide is O=C(NC(=S)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide?
The InChIKey is YJYGTWFLCJSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3OS/c19-14-2-1-3-16(12-14)22-8-10-23(11-9-22)18(25)21-17(24)13-4-6-15(20)7-5-13/h1-7,12H,8-11H2,(H,21,24,25).
What are the key properties of N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide?
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide has a molecular weight of 377.87 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide is sourced from PubChem (CID 17376762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).