N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide

C17H22N4OS2 — CID 3223632

IUPACN-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C17H22N4OS2/c1-22-12-7-18-16(23)20-8-10-21(11-9-20)17-19-15(13-24-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,23)
InChIKeyORWORFVVECZGDL-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.45
Rot. Bonds5

About N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide

N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 3223632) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
PubChem CID3223632
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC NameN-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESCOCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C17H22N4OS2/c1-22-12-7-18-16(23)20-8-10-21(11-9-20)17-19-15(13-24-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,23)
InChIKeyORWORFVVECZGDL-UHFFFAOYSA-N
XLogP2.45
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.45
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-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (CID 3223632) is N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is COCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is ORWORFVVECZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-22-12-7-18-16(23)20-8-10-21(11-9-20)17-19-15(13-24-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,23).
What are the key properties of N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 362.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).