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

C19H25FN4OS2 — CID 3223618

IUPACN-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C19H25FN4OS2/c1-2-25-13-3-8-21-18(26)23-9-11-24(12-10-23)19-22-17(14-27-19)15-4-6-16(20)7-5-15/h4-7,14H,2-3,8-13H2,1H3,(H,21,26)
InChIKeySGBITSSLZOCNAP-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.37
Rot. Bonds7

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

N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 3223618) has the molecular formula C19H25FN4OS2 and a molecular weight of 408.57 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID3223618
Molecular FormulaC19H25FN4OS2
Molecular Weight408.57 g/mol
Exact Mass408.15
IUPAC NameN-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C19H25FN4OS2/c1-2-25-13-3-8-21-18(26)23-9-11-24(12-10-23)19-22-17(14-27-19)15-4-6-16(20)7-5-15/h4-7,14H,2-3,8-13H2,1H3,(H,21,26)
InChIKeySGBITSSLZOCNAP-UHFFFAOYSA-N
XLogP3.37
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.37
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 N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 3223618) is N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCOCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is SGBITSSLZOCNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS2/c1-2-25-13-3-8-21-18(26)23-9-11-24(12-10-23)19-22-17(14-27-19)15-4-6-16(20)7-5-15/h4-7,14H,2-3,8-13H2,1H3,(H,21,26).
What are the key properties of N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 408.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 3223618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).