[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea

C18H29N5O2S — CID 57040317

IUPAC[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea
SMILESCN(NC(N)=O)C(=S)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C18H29N5O2S/c1-22(21-17(19)24)18(26)20-9-6-12-25-16-8-5-7-15(13-16)14-23-10-3-2-4-11-23/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,20,26)(H3,19,21,24)
InChIKeyQCAIUHYWKKZPMI-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.83
Rot. Bonds7

About [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea

[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea (PubChem CID 57040317) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea.

Molecular Properties

Compound Name[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea
PubChem CID57040317
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea
SMILESCN(NC(N)=O)C(=S)NCCCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C18H29N5O2S/c1-22(21-17(19)24)18(26)20-9-6-12-25-16-8-5-7-15(13-16)14-23-10-3-2-4-11-23/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,20,26)(H3,19,21,24)
InChIKeyQCAIUHYWKKZPMI-UHFFFAOYSA-N
XLogP1.83
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate
CID 5105
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propan-2-ylurea
CID 14514755
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
3-(2-hydroxyethylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 20567188
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578
2-[(4-methylphenyl)methoxy]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 58756726

Frequently Asked Questions

What is the IUPAC name of [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea?
The IUPAC name of [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea (CID 57040317) is [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea.
What is the SMILES notation for [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea?
The canonical SMILES for [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea is CN(NC(N)=O)C(=S)NCCCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea?
The InChIKey is QCAIUHYWKKZPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-22(21-17(19)24)18(26)20-9-6-12-25-16-8-5-7-15(13-16)14-23-10-3-2-4-11-23/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,20,26)(H3,19,21,24).
What are the key properties of [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea?
[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea has a molecular weight of 379.53 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea is sourced from PubChem (CID 57040317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).