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

C22H23FN4S2 — CID 1447279

IUPACN-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1C
InChIInChI=1S/C22H23FN4S2/c1-15-4-3-5-19(16(15)2)24-21(28)26-10-12-27(13-11-26)22-25-20(14-29-22)17-6-8-18(23)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,24,28)
InChIKeyXGUITKQKVUWEBD-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.09
Rot. Bonds3

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

N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1447279) has the molecular formula C22H23FN4S2 and a molecular weight of 426.59 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1447279
Molecular FormulaC22H23FN4S2
Molecular Weight426.59 g/mol
Exact Mass426.13
IUPAC NameN-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1C
InChIInChI=1S/C22H23FN4S2/c1-15-4-3-5-19(16(15)2)24-21(28)26-10-12-27(13-11-26)22-25-20(14-29-22)17-6-8-18(23)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,24,28)
InChIKeyXGUITKQKVUWEBD-UHFFFAOYSA-N
XLogP5.09
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.09
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-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1447279) is N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is XGUITKQKVUWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4S2/c1-15-4-3-5-19(16(15)2)24-21(28)26-10-12-27(13-11-26)22-25-20(14-29-22)17-6-8-18(23)9-7-17/h3-9,14H,10-13H2,1-2H3,(H,24,28).
What are the key properties of N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 426.59 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1447279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).