N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide

C21H21N5O2S2 — CID 85336779

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc2nc(NC(=S)N3CCN(CC=Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H21N5O2S2/c27-26(28)17-8-9-18-19(15-17)30-20(22-18)23-21(29)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,22,23,29)
InChIKeyNVEFOSZACTVRCX-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.23
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide

N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide (PubChem CID 85336779) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
PubChem CID85336779
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc2nc(NC(=S)N3CCN(CC=Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C21H21N5O2S2/c27-26(28)17-8-9-18-19(15-17)30-20(22-18)23-21(29)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,22,23,29)
InChIKeyNVEFOSZACTVRCX-UHFFFAOYSA-N
XLogP4.23
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
(E)-N'-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enehydrazide
CID 94844895
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-hydroxy-5-nitro-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]benzamide
CID 73084633

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide (CID 85336779) is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc2nc(NC(=S)N3CCN(CC=Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
The InChIKey is NVEFOSZACTVRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c27-26(28)17-8-9-18-19(15-17)30-20(22-18)23-21(29)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,22,23,29).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide has a molecular weight of 439.57 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide is sourced from PubChem (CID 85336779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).