N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide

C21H24N4O4S — CID 22778838

IUPACN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4S/c1-14-4-5-16(12-15(14)2)20(26)22-21(30)24-10-8-23(9-11-24)18-7-6-17(29-3)13-19(18)25(27)28/h4-7,12-13H,8-11H2,1-3H3,(H,22,26,30)
InChIKeyWXOFNADLYWZTME-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.06
Rot. Bonds4

About N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide (PubChem CID 22778838) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
PubChem CID22778838
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O4S/c1-14-4-5-16(12-15(14)2)20(26)22-21(30)24-10-8-23(9-11-24)18-7-6-17(29-3)13-19(18)25(27)28/h4-7,12-13H,8-11H2,1-3H3,(H,22,26,30)
InChIKeyWXOFNADLYWZTME-UHFFFAOYSA-N
XLogP3.06
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.06
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-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17314124
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17102891
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide (CID 22778838) is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide is COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide?
The InChIKey is WXOFNADLYWZTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-4-5-16(12-15(14)2)20(26)22-21(30)24-10-8-23(9-11-24)18-7-6-17(29-3)13-19(18)25(27)28/h4-7,12-13H,8-11H2,1-3H3,(H,22,26,30).
What are the key properties of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide?
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide has a molecular weight of 428.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 22778838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).