N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C21H22F3N5S2 — CID 53257095

IUPACN-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCN(C)c1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1
InChIInChI=1S/C21H22F3N5S2/c1-27(2)15-6-7-17-18(13-15)31-19(25-17)26-20(30)29-10-8-28(9-11-29)16-5-3-4-14(12-16)21(22,23)24/h3-7,12-13H,8-11H2,1-2H3,(H,25,26,30)
InChIKeyZZIPJAVVNIRVTA-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.90
Rot. Bonds3

About N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257095) has the molecular formula C21H22F3N5S2 and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257095
Molecular FormulaC21H22F3N5S2
Molecular Weight465.57 g/mol
Exact Mass465.13
IUPAC NameN-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCN(C)c1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1
InChIInChI=1S/C21H22F3N5S2/c1-27(2)15-6-7-17-18(13-15)31-19(25-17)26-20(30)29-10-8-28(9-11-29)16-5-3-4-14(12-16)21(22,23)24/h3-7,12-13H,8-11H2,1-2H3,(H,25,26,30)
InChIKeyZZIPJAVVNIRVTA-UHFFFAOYSA-N
XLogP4.90
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.90
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 N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257095) is N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is CN(C)c1ccc2nc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1.
What is the InChIKey of N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is ZZIPJAVVNIRVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5S2/c1-27(2)15-6-7-17-18(13-15)31-19(25-17)26-20(30)29-10-8-28(9-11-29)16-5-3-4-14(12-16)21(22,23)24/h3-7,12-13H,8-11H2,1-2H3,(H,25,26,30).
What are the key properties of N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 465.57 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).