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

C17H21FN4OS2 — CID 3223616

IUPAC4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C17H21FN4OS2/c1-23-11-6-19-16(24)21-7-9-22(10-8-21)17-20-15(12-25-17)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,24)
InChIKeyLNNFDGGPCYSRFQ-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.59
Rot. Bonds5

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

4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 3223616) has the molecular formula C17H21FN4OS2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID3223616
Molecular FormulaC17H21FN4OS2
Molecular Weight380.51 g/mol
Exact Mass380.11
IUPAC Name4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C17H21FN4OS2/c1-23-11-6-19-16(24)21-7-9-22(10-8-21)17-20-15(12-25-17)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,24)
InChIKeyLNNFDGGPCYSRFQ-UHFFFAOYSA-N
XLogP2.59
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-N-(2-phenylethyl)-2-thiazolamine
CID 54339
N-cyclohexyl-4-phenyl-1,3-thiazol-2-amine
CID 2447522
4-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]morpholine
CID 683402
4-(4-Phenyl-1,3-thiazol-2-yl)morpholine
CID 727584
2-Morpholino-N-(4-phenylthiazol-2-yl)acetamide
CID 783107
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid dimethylamide
CID 778223
2-Morpholino-N-(4-(p-tolyl)thiazol-2-yl)acetamide
CID 2336901
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-morpholinyl)acetamide
CID 6468522
1-[4-(4-Fluoro-phenyl)-thiazol-2-yl]-4-methanesulfonyl-piperazine
CID 778231
4,6-di(morpholin-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-1,3,5-triazin-2-amine
CID 1111827
4-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]thiomorpholine
CID 1490756
N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223618

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 3223616) is 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is LNNFDGGPCYSRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS2/c1-23-11-6-19-16(24)21-7-9-22(10-8-21)17-20-15(12-25-17)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,24).
What are the key properties of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 380.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).