2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

C21H21F3N4O5S — CID 2952202

IUPAC2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21F3N4O5S/c1-32-16-4-3-5-17(33-2)18(16)19(29)25-20(34)27-10-8-26(9-11-27)14-7-6-13(21(22,23)24)12-15(14)28(30)31/h3-7,12H,8-11H2,1-2H3,(H,25,29,34)
InChIKeyVWGIXGPGSIBJLQ-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.47
Rot. Bonds5

About 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (PubChem CID 2952202) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
PubChem CID2952202
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21F3N4O5S/c1-32-16-4-3-5-17(33-2)18(16)19(29)25-20(34)27-10-8-26(9-11-27)14-7-6-13(21(22,23)24)12-15(14)28(30)31/h3-7,12H,8-11H2,1-2H3,(H,25,29,34)
InChIKeyVWGIXGPGSIBJLQ-UHFFFAOYSA-N
XLogP3.47
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
CID 22778838
N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257196
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
N-[1-(2-methoxyphenyl)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42904930
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (CID 2952202) is 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The InChIKey is VWGIXGPGSIBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-32-16-4-3-5-17(33-2)18(16)19(29)25-20(34)27-10-8-26(9-11-27)14-7-6-13(21(22,23)24)12-15(14)28(30)31/h3-7,12H,8-11H2,1-2H3,(H,25,29,34).
What are the key properties of 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide has a molecular weight of 498.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2952202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).