N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide

C19H22N4O4S — CID 19654554

IUPACN-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-26-16-6-3-14(4-7-16)21-9-11-22(12-10-21)19(28)20-17-8-5-15(23(24)25)13-18(17)27-2/h3-8,13H,9-12H2,1-2H3,(H,20,28)
InChIKeyDXQHESGWQXLFHK-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.13
Rot. Bonds5

About N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide

N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 19654554) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID19654554
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-26-16-6-3-14(4-7-16)21-9-11-22(12-10-21)19(28)20-17-8-5-15(23(24)25)13-18(17)27-2/h3-8,13H,9-12H2,1-2H3,(H,20,28)
InChIKeyDXQHESGWQXLFHK-UHFFFAOYSA-N
XLogP3.13
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(2-methoxy-4-nitrophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108513047
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
N-(2-methoxy-5-nitrophenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108532358
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 19654554) is N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is DXQHESGWQXLFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-26-16-6-3-14(4-7-16)21-9-11-22(12-10-21)19(28)20-17-8-5-15(23(24)25)13-18(17)27-2/h3-8,13H,9-12H2,1-2H3,(H,20,28).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 402.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).