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

C22H24N4OS2 — CID 1447422

IUPACN-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1
InChIInChI=1S/C22H24N4OS2/c1-2-27-19-10-8-18(9-11-19)23-21(28)25-12-14-26(15-13-25)22-24-20(16-29-22)17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,23,28)
InChIKeyLOVXYQAKVMBHNI-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.73
Rot. Bonds5

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

N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 1447422) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
PubChem CID1447422
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC NameN-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1
InChIInChI=1S/C22H24N4OS2/c1-2-27-19-10-8-18(9-11-19)23-21(28)25-12-14-26(15-13-25)22-24-20(16-29-22)17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,23,28)
InChIKeyLOVXYQAKVMBHNI-UHFFFAOYSA-N
XLogP4.73
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223665
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 3223742
N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447258
N-benzyl-4-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 3223682
N-(4-ethoxyphenyl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 1438337
N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447493
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
[1-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]piperidin-4-yl]-diphenylmethanol
CID 90316479
4-phenyl-2-(4-prop-1-en-2-ylpiperazin-1-yl)-1,3-thiazole
CID 163418785
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-propylpiperazine-1-carbothioamide
CID 3223675
2-(4-ethylpiperazin-1-yl)-4-phenyl-1,3-thiazole
CID 102103813
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide (CID 1447422) is N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is LOVXYQAKVMBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-2-27-19-10-8-18(9-11-19)23-21(28)25-12-14-26(15-13-25)22-24-20(16-29-22)17-6-4-3-5-7-17/h3-11,16H,2,12-15H2,1H3,(H,23,28).
What are the key properties of N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 424.60 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 1447422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).