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

C22H26N4O5S — CID 17102874

IUPACN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H26N4O5S/c1-3-13-31-18-6-4-5-16(14-18)21(27)23-22(32)25-11-9-24(10-12-25)19-8-7-17(30-2)15-20(19)26(28)29/h4-8,14-15H,3,9-13H2,1-2H3,(H,23,27,32)
InChIKeyILACOVUUPUQEDC-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.23
Rot. Bonds7

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

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide (PubChem CID 17102874) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
PubChem CID17102874
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H26N4O5S/c1-3-13-31-18-6-4-5-16(14-18)21(27)23-22(32)25-11-9-24(10-12-25)19-8-7-17(30-2)15-20(19)26(28)29/h4-8,14-15H,3,9-13H2,1-2H3,(H,23,27,32)
InChIKeyILACOVUUPUQEDC-UHFFFAOYSA-N
XLogP3.23
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-3,4-dimethylbenzamide
CID 22778838
N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
CID 4960315
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17102891
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17334282
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2952202

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
The IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide (CID 17102874) is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
The InChIKey is ILACOVUUPUQEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-3-13-31-18-6-4-5-16(14-18)21(27)23-22(32)25-11-9-24(10-12-25)19-8-7-17(30-2)15-20(19)26(28)29/h4-8,14-15H,3,9-13H2,1-2H3,(H,23,27,32).
What are the key properties of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide has a molecular weight of 458.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide is sourced from PubChem (CID 17102874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).