3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid

C21H25Cl2FN4O3S — CID 177332717

IUPAC3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid
SMILESCNc1ccc(C)c(Cl)c1.NC(=O)c1cc(F)c(N2CCN(C=S)CC2)cc1Cl.O=CO
InChIInChI=1S/C12H13ClFN3OS.C8H10ClN.CH2O2/c13-9-6-11(10(14)5-8(9)12(15)18)17-3-1-16(7-19)2-4-17;1-6-3-4-7(10-2)5-8(6)9;2-1-3/h5-7H,1-4H2,(H2,15,18);3-5,10H,1-2H3;1H,(H,2,3)
InChIKeySGTFQFRKRANJKL-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid

3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid (PubChem CID 177332717) has the molecular formula C21H25Cl2FN4O3S and a molecular weight of 503.43 g/mol. Its IUPAC name is 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid.

Molecular Properties

Compound Name3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid
PubChem CID177332717
Molecular FormulaC21H25Cl2FN4O3S
Molecular Weight503.43 g/mol
Exact Mass502.10
IUPAC Name3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid
SMILESCNc1ccc(C)c(Cl)c1.NC(=O)c1cc(F)c(N2CCN(C=S)CC2)cc1Cl.O=CO
InChIInChI=1S/C12H13ClFN3OS.C8H10ClN.CH2O2/c13-9-6-11(10(14)5-8(9)12(15)18)17-3-1-16(7-19)2-4-17;1-6-3-4-7(10-2)5-8(6)9;2-1-3/h5-7H,1-4H2,(H2,15,18);3-5,10H,1-2H3;1H,(H,2,3)
InChIKeySGTFQFRKRANJKL-UHFFFAOYSA-N
XLogP4.05
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-fluoro-4-morpholin-4-ylphenyl)-(3,4-dimethylphenyl)methanone
CID 704470
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601
N-(3-chloro-4-methylphenyl)-6-(4-formylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116865
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
2-(4-ethylpiperazin-1-yl)-5-(methylamino)benzamide
CID 91677313
2-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]benzamide
CID 63646371
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
4-fluoro-N-methyl-3-morpholin-4-ylaniline
CID 145213441
2-chloro-5-fluoro-4-morpholin-4-ylbenzoate
CID 3497323
3-chloro-N,4-dimethylaniline;2-(7-chloro-3-methyl-2H-indazol-5-yl)-5-ethenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 144845671
3-chloro-N-methyl-4-pyrrolidin-1-ylaniline
CID 91677052
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid?
The IUPAC name of 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid (CID 177332717) is 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid.
What is the SMILES notation for 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid?
The canonical SMILES for 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid is CNc1ccc(C)c(Cl)c1.NC(=O)c1cc(F)c(N2CCN(C=S)CC2)cc1Cl.O=CO.
What is the InChIKey of 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid?
The InChIKey is SGTFQFRKRANJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3OS.C8H10ClN.CH2O2/c13-9-6-11(10(14)5-8(9)12(15)18)17-3-1-16(7-19)2-4-17;1-6-3-4-7(10-2)5-8(6)9;2-1-3/h5-7H,1-4H2,(H2,15,18);3-5,10H,1-2H3;1H,(H,2,3).
What are the key properties of 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid?
3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid has a molecular weight of 503.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,4-dimethylaniline;2-chloro-5-fluoro-4-(4-methanethioylpiperazin-1-yl)benzamide;formic acid is sourced from PubChem (CID 177332717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).