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

C18H24N4OS2 — CID 3223633

IUPACN-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C18H24N4OS2/c1-23-13-5-8-19-17(24)21-9-11-22(12-10-21)18-20-16(14-25-18)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,24)
InChIKeyYPUYHTHSOJYOCJ-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.84
Rot. Bonds6

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

N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 3223633) has the molecular formula C18H24N4OS2 and a molecular weight of 376.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
PubChem CID3223633
Molecular FormulaC18H24N4OS2
Molecular Weight376.55 g/mol
Exact Mass376.14
IUPAC NameN-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C18H24N4OS2/c1-23-13-5-8-19-17(24)21-9-11-22(12-10-21)18-20-16(14-25-18)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,24)
InChIKeyYPUYHTHSOJYOCJ-UHFFFAOYSA-N
XLogP2.84
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.84
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-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (CID 3223633) is N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is YPUYHTHSOJYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS2/c1-23-13-5-8-19-17(24)21-9-11-22(12-10-21)18-20-16(14-25-18)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,19,24).
What are the key properties of N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 376.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).