4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

C19H20N4O4S — CID 2899211

IUPAC4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H20N4O4S/c1-27-17-8-2-14(3-9-17)18(24)20-19(28)22-12-10-21(11-13-22)15-4-6-16(7-5-15)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,28)
InChIKeyDFDVNCBXJODJAV-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.44
Rot. Bonds4

About 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide

4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (PubChem CID 2899211) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
PubChem CID2899211
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H20N4O4S/c1-27-17-8-2-14(3-9-17)18(24)20-19(28)22-12-10-21(11-13-22)15-4-6-16(7-5-15)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,28)
InChIKeyDFDVNCBXJODJAV-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': '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

4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
4-methoxy-N-{2-[(2-nitrophenyl)amino]ethyl}benzamide
CID 2957272
4-methoxy-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2960624
4-methoxy-N-[5-nitro-2-(1-pyrrolidinyl)phenyl]benzamide
CID 2966314
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 1048420
4-methoxy-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]benzamide
CID 1224956
3-methoxy-N-({4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl}carbonothioyl)benzamide
CID 2898999
4-methoxy-3-nitro-N-(1-piperidinylcarbonothioyl)benzamide
CID 2901469
4-methoxy-N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966271
Ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 14788045
4-methoxy-N-(morpholin-4-ylcarbonothioyl)-3-nitrobenzamide
CID 880223
4-ethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 834148

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide (CID 2899211) is 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is DFDVNCBXJODJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-27-17-8-2-14(3-9-17)18(24)20-19(28)22-12-10-21(11-13-22)15-4-6-16(7-5-15)23(25)26/h2-9H,10-13H2,1H3,(H,20,24,28).
What are the key properties of 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide?
4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide 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 4-methoxy-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 2899211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).