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

C16H22N4OS2 — CID 3191998

IUPAC4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H22N4OS2/c1-21-12-4-7-17-15(22)19-8-10-20(11-9-19)16-18-13-5-2-3-6-14(13)23-16/h2-3,5-6H,4,7-12H2,1H3,(H,17,22)
InChIKeyXTPKZEZBLOOYBR-UHFFFAOYSA-N
MW350.51 g/mol
LogP2.33
Rot. Bonds5

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

4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (PubChem CID 3191998) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
PubChem CID3191998
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H22N4OS2/c1-21-12-4-7-17-15(22)19-8-10-20(11-9-19)16-18-13-5-2-3-6-14(13)23-16/h2-3,5-6H,4,7-12H2,1H3,(H,17,22)
InChIKeyXTPKZEZBLOOYBR-UHFFFAOYSA-N
XLogP2.33
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.33
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 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide (CID 3191998) is 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
The InChIKey is XTPKZEZBLOOYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-21-12-4-7-17-15(22)19-8-10-20(11-9-19)16-18-13-5-2-3-6-14(13)23-16/h2-3,5-6H,4,7-12H2,1H3,(H,17,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide?
4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide has a molecular weight of 350.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3191998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).