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

C22H23FN4OS2 — CID 1447258

IUPACN-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C22H23FN4OS2/c1-2-28-20-6-4-3-5-18(20)24-21(29)26-11-13-27(14-12-26)22-25-19(15-30-22)16-7-9-17(23)10-8-16/h3-10,15H,2,11-14H2,1H3,(H,24,29)
InChIKeySUHLUAXTVRBQLB-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.87
Rot. Bonds5

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

N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1447258) has the molecular formula C22H23FN4OS2 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1447258
Molecular FormulaC22H23FN4OS2
Molecular Weight442.59 g/mol
Exact Mass442.13
IUPAC NameN-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C22H23FN4OS2/c1-2-28-20-6-4-3-5-18(20)24-21(29)26-11-13-27(14-12-26)22-25-19(15-30-22)16-7-9-17(23)10-8-16/h3-10,15H,2,11-14H2,1H3,(H,24,29)
InChIKeySUHLUAXTVRBQLB-UHFFFAOYSA-N
XLogP4.87
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447493
N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 1447422
N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447246
N-(2-ethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438361
N-(2-fluorophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438372
N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223620
N-(4-ethoxyphenyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1438337
N-(2-ethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23907854
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
2-(4-ethoxypiperidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole
CID 133371636
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 3223742

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1447258) is N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCOc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is SUHLUAXTVRBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS2/c1-2-28-20-6-4-3-5-18(20)24-21(29)26-11-13-27(14-12-26)22-25-19(15-30-22)16-7-9-17(23)10-8-16/h3-10,15H,2,11-14H2,1H3,(H,24,29).
What are the key properties of N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 442.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).