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

C19H26N4O2S2 — CID 3223658

IUPAC4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C19H26N4O2S2/c1-24-12-4-7-20-18(26)22-8-10-23(11-9-22)19-21-17(14-27-19)15-5-3-6-16(13-15)25-2/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,20,26)
InChIKeyCBBCXYFTKWGBGY-UHFFFAOYSA-N
MW406.58 g/mol
LogP2.85
Rot. Bonds7

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

4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 3223658) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID3223658
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C19H26N4O2S2/c1-24-12-4-7-20-18(26)22-8-10-23(11-9-22)19-21-17(14-27-19)15-5-3-6-16(13-15)25-2/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,20,26)
InChIKeyCBBCXYFTKWGBGY-UHFFFAOYSA-N
XLogP2.85
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 3223658) is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is CBBCXYFTKWGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-24-12-4-7-20-18(26)22-8-10-23(11-9-22)19-21-17(14-27-19)15-5-3-6-16(13-15)25-2/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,20,26).
What are the key properties of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 406.58 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).