3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

C20H19F3N4O4S — CID 2898999

IUPAC3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H19F3N4O4S/c1-31-15-4-2-3-13(11-15)18(28)24-19(32)26-9-7-25(8-10-26)16-6-5-14(20(21,22)23)12-17(16)27(29)30/h2-6,11-12H,7-10H2,1H3,(H,24,28,32)
InChIKeyUSKMRMLACRPNOC-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.46
Rot. Bonds4

About 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide

3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (PubChem CID 2898999) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
PubChem CID2898999
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H19F3N4O4S/c1-31-15-4-2-3-13(11-15)18(28)24-19(32)26-9-7-25(8-10-26)16-6-5-14(20(21,22)23)12-17(16)27(29)30/h2-6,11-12H,7-10H2,1H3,(H,24,28,32)
InChIKeyUSKMRMLACRPNOC-UHFFFAOYSA-N
XLogP3.46
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.46
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-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899211
3-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1294122
4-methoxy-3-nitro-N-{[2-(piperidin-1-yl)phenyl]carbamothioyl}benzamide
CID 1309356
3,5-dimethoxy-N-({4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl}carbonothioyl)benzamide
CID 2898415
3-isopropoxy-N-({4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl}carbonothioyl)benzamide
CID 2898557
4-ethoxy-N-({4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl}carbonothioyl)benzamide
CID 2899007
3-Methoxy-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2966069
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide
CID 24981650
4-fluoro-3-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
CID 71720755
3-methoxy-N-[[2-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]benzamide
CID 1304083
3-methoxy-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 1307323
N-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonothioyl}-4-nitrobenzamide
CID 1372686

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide (CID 2898999) is 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
The InChIKey is USKMRMLACRPNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-31-15-4-2-3-13(11-15)18(28)24-19(32)26-9-7-25(8-10-26)16-6-5-14(20(21,22)23)12-17(16)27(29)30/h2-6,11-12H,7-10H2,1H3,(H,24,28,32).
What are the key properties of 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide?
3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide has a molecular weight of 468.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2898999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).