1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea

C20H25N3OS — CID 41256361

IUPAC1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
SMILESCN1CCC[C@@H](CNC(=S)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C20H25N3OS/c1-23-13-5-6-16(15-23)14-21-20(25)22-17-9-11-19(12-10-17)24-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyIMBRHVAUQVXBCM-INIZCTEOSA-N
MW355.51 g/mol
LogP4.11
Rot. Bonds5

About 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea

1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 41256361) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID41256361
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
SMILESCN1CCC[C@@H](CNC(=S)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C20H25N3OS/c1-23-13-5-6-16(15-23)14-21-20(25)22-17-9-11-19(12-10-17)24-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,21,22,25)/t16-/m0/s1
InChIKeyIMBRHVAUQVXBCM-INIZCTEOSA-N
XLogP4.11
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.11
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-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 17171414
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea
CID 41256525
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
CID 9119364
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-3-phenoxypropanamide
CID 95209551
5-methyl-N-[[(3S)-1-[(4-phenoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42377077
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
3-(hydroxymethyl)-N-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
CID 110922235
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 43919796
(3S)-1-benzyl-N-(4-phenoxyphenyl)piperidine-3-carboxamide
CID 93490714
3-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 109032975
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea (CID 41256361) is 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea is CN1CCC[C@@H](CNC(=S)Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is IMBRHVAUQVXBCM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-23-13-5-6-16(15-23)14-21-20(25)22-17-9-11-19(12-10-17)24-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13-15H2,1H3,(H2,21,22,25)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea?
1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 355.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 41256361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).