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

C16H19FN4S2 — CID 1438377

IUPACN-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C16H19FN4S2/c1-2-18-15(22)20-7-9-21(10-8-20)16-19-14(11-23-16)12-3-5-13(17)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,18,22)
InChIKeyUDANXCXZROPWNT-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.97
Rot. Bonds3

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

N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1438377) has the molecular formula C16H19FN4S2 and a molecular weight of 350.49 g/mol. Its IUPAC name is N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1438377
Molecular FormulaC16H19FN4S2
Molecular Weight350.49 g/mol
Exact Mass350.10
IUPAC NameN-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C16H19FN4S2/c1-2-18-15(22)20-7-9-21(10-8-20)16-19-14(11-23-16)12-3-5-13(17)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,18,22)
InChIKeyUDANXCXZROPWNT-UHFFFAOYSA-N
XLogP2.97
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.97
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-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1438377) is N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is UDANXCXZROPWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4S2/c1-2-18-15(22)20-7-9-21(10-8-20)16-19-14(11-23-16)12-3-5-13(17)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,18,22).
What are the key properties of N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 350.49 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1438377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).