N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide

C22H25N5O2S2 — CID 3853442

IUPACN-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C22H25N5O2S2/c1-16-2-3-19(27(28)29)14-20(16)24-22(30)26-10-5-18(6-11-26)21-23-8-12-25(21)9-4-17-7-13-31-15-17/h2-3,7-8,12-15,18H,4-6,9-11H2,1H3,(H,24,30)
InChIKeyPZOOLCYGIXGNDL-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.98
Rot. Bonds6

About N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide

N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3853442) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
PubChem CID3853442
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC NameN-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C22H25N5O2S2/c1-16-2-3-19(27(28)29)14-20(16)24-22(30)26-10-5-18(6-11-26)21-23-8-12-25(21)9-4-17-7-13-31-15-17/h2-3,7-8,12-15,18H,4-6,9-11H2,1H3,(H,24,30)
InChIKeyPZOOLCYGIXGNDL-UHFFFAOYSA-N
XLogP4.98
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.98
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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Related Compounds

N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3806297
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
(4,5-dimethylfuran-2-yl)-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3861981
4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3697587
[1-(4-chlorophenyl)cyclopropyl]-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3876045
1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 3860565
5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
CID 3860287
4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3860562
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
4-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 4990953
N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
CID 90522852
2-methyl-5-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955785

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide (CID 3853442) is N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)N1CCC(c2nccn2CCc2ccsc2)CC1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
The InChIKey is PZOOLCYGIXGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-16-2-3-19(27(28)29)14-20(16)24-22(30)26-10-5-18(6-11-26)21-23-8-12-25(21)9-4-17-7-13-31-15-17/h2-3,7-8,12-15,18H,4-6,9-11H2,1H3,(H,24,30).
What are the key properties of N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide?
N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 455.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3853442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).