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

C18H23FN4OS2 — CID 3223617

IUPAC4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C18H23FN4OS2/c1-24-12-2-7-20-17(25)22-8-10-23(11-9-22)18-21-16(13-26-18)14-3-5-15(19)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,25)
InChIKeyUSXULQFZBJCRHV-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.98
Rot. Bonds6

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

4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 3223617) has the molecular formula C18H23FN4OS2 and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID3223617
Molecular FormulaC18H23FN4OS2
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC Name4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C18H23FN4OS2/c1-24-12-2-7-20-17(25)22-8-10-23(11-9-22)18-21-16(13-26-18)14-3-5-15(19)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,25)
InChIKeyUSXULQFZBJCRHV-UHFFFAOYSA-N
XLogP2.98
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 3223617) is 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is USXULQFZBJCRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS2/c1-24-12-2-7-20-17(25)22-8-10-23(11-9-22)18-21-16(13-26-18)14-3-5-15(19)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,20,25).
What are the key properties of 4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 394.54 g/mol, XLogP of 2.98, 6 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-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).