N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide

C19H18Cl2N4O3S — CID 4218156

IUPACN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H18Cl2N4O3S/c20-14-3-1-13(2-4-14)11-18(26)22-19(29)24-9-7-23(8-10-24)17-6-5-15(25(27)28)12-16(17)21/h1-6,12H,7-11H2,(H,22,26,29)
InChIKeyWONXMIIZGNFDDU-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.67
Rot. Bonds4

About N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide

N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 4218156) has the molecular formula C19H18Cl2N4O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID4218156
Molecular FormulaC19H18Cl2N4O3S
Molecular Weight453.35 g/mol
Exact Mass452.05
IUPAC NameN-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H18Cl2N4O3S/c20-14-3-1-13(2-4-14)11-18(26)22-19(29)24-9-7-23(8-10-24)17-6-5-15(25(27)28)12-16(17)21/h1-6,12H,7-11H2,(H,22,26,29)
InChIKeyWONXMIIZGNFDDU-UHFFFAOYSA-N
XLogP3.67
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-methylbutanamide
CID 3463345
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
CID 2898493
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3317586
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
CID 5166914
2-chloro-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2972121
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3287420
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3940079
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide (CID 4218156) is N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is WONXMIIZGNFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3S/c20-14-3-1-13(2-4-14)11-18(26)22-19(29)24-9-7-23(8-10-24)17-6-5-15(25(27)28)12-16(17)21/h1-6,12H,7-11H2,(H,22,26,29).
What are the key properties of N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide?
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 453.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 4218156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).