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

C17H21ClN4OS2 — CID 3223723

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C17H21ClN4OS2/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)
InChIKeyKEDNXCYTSCLGKU-UHFFFAOYSA-N
MW396.97 g/mol
LogP3.11
Rot. Bonds5

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (PubChem CID 3223723) has the molecular formula C17H21ClN4OS2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
PubChem CID3223723
Molecular FormulaC17H21ClN4OS2
Molecular Weight396.97 g/mol
Exact Mass396.08
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C17H21ClN4OS2/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)
InChIKeyKEDNXCYTSCLGKU-UHFFFAOYSA-N
XLogP3.11
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 53.11
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-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide (CID 3223723) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
The InChIKey is KEDNXCYTSCLGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS2/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-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide has a molecular weight of 396.97 g/mol, XLogP of 3.11, 5 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-(2-methoxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).