4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

C19H19ClN4OS2 — CID 3223758

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C19H19ClN4OS2/c20-15-5-3-14(4-6-15)17-13-27-19(22-17)24-9-7-23(8-10-24)18(26)21-12-16-2-1-11-25-16/h1-6,11,13H,7-10,12H2,(H,21,26)
InChIKeyVOPGNSWVSUEHNT-UHFFFAOYSA-N
MW418.98 g/mol
LogP4.25
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 3223758) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID3223758
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C19H19ClN4OS2/c20-15-5-3-14(4-6-15)17-13-27-19(22-17)24-9-7-23(8-10-24)18(26)21-12-16-2-1-11-25-16/h1-6,11,13H,7-10,12H2,(H,21,26)
InChIKeyVOPGNSWVSUEHNT-UHFFFAOYSA-N
XLogP4.25
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 3223758) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCc1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is VOPGNSWVSUEHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c20-15-5-3-14(4-6-15)17-13-27-19(22-17)24-9-7-23(8-10-24)18(26)21-12-16-2-1-11-25-16/h1-6,11,13H,7-10,12H2,(H,21,26).
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 418.98 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).