N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide

C25H23ClN4O3S — CID 4681252

IUPACN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN4O3S/c26-20-11-12-21(22(17-20)30(32)33)28-13-15-29(16-14-28)25(34)27-24(31)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H,27,31,34)
InChIKeyNCPKHDHWXOKPOR-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.60
Rot. Bonds5

About N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide (PubChem CID 4681252) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
PubChem CID4681252
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC NameN-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
SMILESO=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN4O3S/c26-20-11-12-21(22(17-20)30(32)33)28-13-15-29(16-14-28)25(34)27-24(31)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H,27,31,34)
InChIKeyNCPKHDHWXOKPOR-UHFFFAOYSA-N
XLogP4.60
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide
CID 3763434
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-phenylthiophen-2-yl)methanone
CID 27808316
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide (CID 4681252) is N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide is O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
The InChIKey is NCPKHDHWXOKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c26-20-11-12-21(22(17-20)30(32)33)28-13-15-29(16-14-28)25(34)27-24(31)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2,(H,27,31,34).
What are the key properties of N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide?
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide has a molecular weight of 495.00 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 4681252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).