4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide

C22H24N4OS2 — CID 1447686

IUPAC4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)n2)c1
InChIInChI=1S/C22H24N4OS2/c1-16-5-3-7-18(13-16)23-21(28)25-9-11-26(12-10-25)22-24-20(15-29-22)17-6-4-8-19(14-17)27-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,28)
InChIKeyDUDCSMCZJQVQAG-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.65
Rot. Bonds4

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

4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 1447686) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID1447686
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)n2)c1
InChIInChI=1S/C22H24N4OS2/c1-16-5-3-7-18(13-16)23-21(28)25-9-11-26(12-10-25)22-24-20(15-29-22)17-6-4-8-19(14-17)27-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,28)
InChIKeyDUDCSMCZJQVQAG-UHFFFAOYSA-N
XLogP4.65
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.65
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-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 1447686) is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide is COc1cccc(-c2csc(N3CCN(C(=S)Nc4cccc(C)c4)CC3)n2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is DUDCSMCZJQVQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-16-5-3-7-18(13-16)23-21(28)25-9-11-26(12-10-25)22-24-20(15-29-22)17-6-4-8-19(14-17)27-2/h3-8,13-15H,9-12H2,1-2H3,(H,23,28).
What are the key properties of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 424.60 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1447686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).