4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide

C20H30N5O3S+ — CID 9240704

IUPAC4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C20H29N5O3S/c1-15-11-16(2)13-24(12-15)19(26)14-22-7-9-23(10-8-22)20(29)21-17-3-5-18(6-4-17)25(27)28/h3-6,15-16H,7-14H2,1-2H3,(H,21,29)/p+1/t15-,16-/m1/s1
InChIKeyZRFUTSFOVTYNJS-HZPDHXFCSA-O
MW420.56 g/mol
LogP1.00
Rot. Bonds4

About 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide

4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide (PubChem CID 9240704) has the molecular formula C20H30N5O3S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
PubChem CID9240704
Molecular FormulaC20H30N5O3S+
Molecular Weight420.56 g/mol
Exact Mass420.21
IUPAC Name4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C20H29N5O3S/c1-15-11-16(2)13-24(12-15)19(26)14-22-7-9-23(10-8-22)20(29)21-17-3-5-18(6-4-17)25(27)28/h3-6,15-16H,7-14H2,1-2H3,(H,21,29)/p+1/t15-,16-/m1/s1
InChIKeyZRFUTSFOVTYNJS-HZPDHXFCSA-O
XLogP1.00
TPSA83.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 9240451
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 9246963
N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
CID 9240625
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8930781
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853010
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide (CID 9240704) is 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide is C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is ZRFUTSFOVTYNJS-HZPDHXFCSA-O. The full InChI is InChI=1S/C20H29N5O3S/c1-15-11-16(2)13-24(12-15)19(26)14-22-7-9-23(10-8-22)20(29)21-17-3-5-18(6-4-17)25(27)28/h3-6,15-16H,7-14H2,1-2H3,(H,21,29)/p+1/t15-,16-/m1/s1.
What are the key properties of 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide?
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 420.56 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9240704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).