N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C21H21FN4S2 — CID 1447246

IUPACN-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESFc1ccc(-c2csc(N3CCN(C(=S)NCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H21FN4S2/c22-18-8-6-17(7-9-18)19-15-28-21(24-19)26-12-10-25(11-13-26)20(27)23-14-16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,23,27)
InChIKeyVYNRNZVGPTYZCB-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.15
Rot. Bonds4

About N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1447246) has the molecular formula C21H21FN4S2 and a molecular weight of 412.56 g/mol. Its IUPAC name is N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1447246
Molecular FormulaC21H21FN4S2
Molecular Weight412.56 g/mol
Exact Mass412.12
IUPAC NameN-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESFc1ccc(-c2csc(N3CCN(C(=S)NCc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H21FN4S2/c22-18-8-6-17(7-9-18)19-15-28-21(24-19)26-12-10-25(11-13-26)20(27)23-14-16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,23,27)
InChIKeyVYNRNZVGPTYZCB-UHFFFAOYSA-N
XLogP4.15
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1447246) is N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is Fc1ccc(-c2csc(N3CCN(C(=S)NCc4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is VYNRNZVGPTYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4S2/c22-18-8-6-17(7-9-18)19-15-28-21(24-19)26-12-10-25(11-13-26)20(27)23-14-16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,23,27).
What are the key properties of N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 412.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1447246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).