4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide

C22H29N3OS — CID 46371875

IUPAC4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
SMILESCC(C)N(C)C1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C22H29N3OS/c1-17(2)24(3)19-13-15-25(16-14-19)22(27)23-18-9-11-21(12-10-18)26-20-7-5-4-6-8-20/h4-12,17,19H,13-16H2,1-3H3,(H,23,27)
InChIKeyGMXDEWXOSYVSBN-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.98
Rot. Bonds5

About 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide

4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide (PubChem CID 46371875) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
PubChem CID46371875
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
SMILESCC(C)N(C)C1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C22H29N3OS/c1-17(2)24(3)19-13-15-25(16-14-19)22(27)23-18-9-11-21(12-10-18)26-20-7-5-4-6-8-20/h4-12,17,19H,13-16H2,1-3H3,(H,23,27)
InChIKeyGMXDEWXOSYVSBN-UHFFFAOYSA-N
XLogP4.98
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 1314895
4-[methyl(propan-2-yl)amino]-N-phenylpiperidine-1-carboxamide
CID 3451208
4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3452632
4-[[4-[methyl-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 69399178
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
N-(4-ethylphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 5154545
N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2502086
3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
CID 91117988
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 3615404

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide (CID 46371875) is 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide is CC(C)N(C)C1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide?
The InChIKey is GMXDEWXOSYVSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-17(2)24(3)19-13-15-25(16-14-19)22(27)23-18-9-11-21(12-10-18)26-20-7-5-4-6-8-20/h4-12,17,19H,13-16H2,1-3H3,(H,23,27).
What are the key properties of 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide?
4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide has a molecular weight of 383.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 46371875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).