N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide

C19H20N4O4S — CID 1372686

IUPACN-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide
SMILESCOc1ccccc1N1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H20N4O4S/c1-27-17-5-3-2-4-16(17)21-10-12-22(13-11-21)19(28)20-18(24)14-6-8-15(9-7-14)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,28)
InChIKeyZZTVFCQRBLVQTE-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.44
Rot. Bonds4

About N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide

N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide (PubChem CID 1372686) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide
PubChem CID1372686
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide
SMILESCOc1ccccc1N1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H20N4O4S/c1-27-17-5-3-2-4-16(17)21-10-12-22(13-11-21)19(28)20-18(24)14-6-8-15(9-7-14)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,28)
InChIKeyZZTVFCQRBLVQTE-UHFFFAOYSA-N
XLogP2.44
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide (CID 1372686) is N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide is COc1ccccc1N1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
The InChIKey is ZZTVFCQRBLVQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-27-17-5-3-2-4-16(17)21-10-12-22(13-11-21)19(28)20-18(24)14-6-8-15(9-7-14)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,28).
What are the key properties of N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide has a molecular weight of 400.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-4-nitrobenzamide is sourced from PubChem (CID 1372686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).