1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide

C19H21N3O2S — CID 1314895

IUPAC1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21N3O2S/c20-18(23)14-10-12-22(13-11-14)19(25)21-15-6-8-17(9-7-15)24-16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H2,20,23)(H,21,25)
InChIKeyXFXKDZUSBLJFDK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.37
Rot. Bonds4

About 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide

1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide (PubChem CID 1314895) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
PubChem CID1314895
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21N3O2S/c20-18(23)14-10-12-22(13-11-14)19(25)21-15-6-8-17(9-7-15)24-16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H2,20,23)(H,21,25)
InChIKeyXFXKDZUSBLJFDK-UHFFFAOYSA-N
XLogP3.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 44902818
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 800272
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7838121
1-[4-(4-carbamoylphenoxy)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 56545504
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[2-oxo-2-(4-phenoxyanilino)acetyl]piperidine-4-carboxylate
CID 108504159
1-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 23879090
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide (CID 1314895) is 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
The InChIKey is XFXKDZUSBLJFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c20-18(23)14-10-12-22(13-11-14)19(25)21-15-6-8-17(9-7-15)24-16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H2,20,23)(H,21,25).
What are the key properties of 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide is sourced from PubChem (CID 1314895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).