N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide

C21H24N4O3S — CID 43076661

IUPACN-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24N4O3S/c26-20(11-6-16-4-2-1-3-5-16)22-18-12-14-24(15-13-18)21(29)23-17-7-9-19(10-8-17)25(27)28/h1-5,7-10,18H,6,11-15H2,(H,22,26)(H,23,29)
InChIKeyIQAZEVOQHHUBAF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.51
Rot. Bonds6

About N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide

N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide (PubChem CID 43076661) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
PubChem CID43076661
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24N4O3S/c26-20(11-6-16-4-2-1-3-5-16)22-18-12-14-24(15-13-18)21(29)23-17-7-9-19(10-8-17)25(27)28/h1-5,7-10,18H,6,11-15H2,(H,22,26)(H,23,29)
InChIKeyIQAZEVOQHHUBAF-UHFFFAOYSA-N
XLogP3.51
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.51
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'}

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Related Compounds

N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076689
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-(1-benzoylpiperidin-4-yl)-3-phenylpropanamide
CID 46464328
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
2-[4-(3-phenylpropanoylamino)piperidine-1-carbonyl]benzoic acid
CID 113083308
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
N-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-phenylpropanamide
CID 46464176
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
2-(4-nitrophenyl)-N-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 45144977
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide (CID 43076661) is N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is IQAZEVOQHHUBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c26-20(11-6-16-4-2-1-3-5-16)22-18-12-14-24(15-13-18)21(29)23-17-7-9-19(10-8-17)25(27)28/h1-5,7-10,18H,6,11-15H2,(H,22,26)(H,23,29).
What are the key properties of N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide?
N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 412.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-nitrophenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 43076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).