N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one

C26H34N8O5S — CID 10460663

IUPACN-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].Cc1[nH]cnc1C1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C16H26N4S.C10H8N4O5/c1-12-15(18-11-17-12)13-7-9-20(10-8-13)16(21)19-14-5-3-2-4-6-14;1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h11,13-14H,2-10H2,1H3,(H,17,18)(H,19,21);2-5,9H,1H3
InChIKeyXLYUKNUHYSHAPH-UHFFFAOYSA-N
MW570.68 g/mol
LogP4.07
Rot. Bonds5

About N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one

N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one (PubChem CID 10460663) has the molecular formula C26H34N8O5S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound NameN-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
PubChem CID10460663
Molecular FormulaC26H34N8O5S
Molecular Weight570.68 g/mol
Exact Mass570.24
IUPAC NameN-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].Cc1[nH]cnc1C1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C16H26N4S.C10H8N4O5/c1-12-15(18-11-17-12)13-7-9-20(10-8-13)16(21)19-14-5-3-2-4-6-14;1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h11,13-14H,2-10H2,1H3,(H,17,18)(H,19,21);2-5,9H,1H3
InChIKeyXLYUKNUHYSHAPH-UHFFFAOYSA-N
XLogP4.07
TPSA162.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The IUPAC name of N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one (CID 10460663) is N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The canonical SMILES for N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-].Cc1[nH]cnc1C1CCN(C(=S)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
The InChIKey is XLYUKNUHYSHAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S.C10H8N4O5/c1-12-15(18-11-17-12)13-7-9-20(10-8-13)16(21)19-14-5-3-2-4-6-14;1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h11,13-14H,2-10H2,1H3,(H,17,18)(H,19,21);2-5,9H,1H3.
What are the key properties of N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one?
N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one has a molecular weight of 570.68 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(5-methyl-1H-imidazol-4-yl)piperidine-1-carbothioamide;5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 10460663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).