2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea

C14H29N3OS — CID 57139537

IUPAC2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea
SMILESCCC(CNC(N)=S)OCC1CCN(C(C)C)CC1
InChIInChI=1S/C14H29N3OS/c1-4-13(9-16-14(15)19)18-10-12-5-7-17(8-6-12)11(2)3/h11-13H,4-10H2,1-3H3,(H3,15,16,19)
InChIKeyQITNWOFFURXCEV-UHFFFAOYSA-N
MW287.47 g/mol
LogP1.74
Rot. Bonds7

About 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea

2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea (PubChem CID 57139537) has the molecular formula C14H29N3OS and a molecular weight of 287.47 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea.

Molecular Properties

Compound Name2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea
PubChem CID57139537
Molecular FormulaC14H29N3OS
Molecular Weight287.47 g/mol
Exact Mass287.20
IUPAC Name2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea
SMILESCCC(CNC(N)=S)OCC1CCN(C(C)C)CC1
InChIInChI=1S/C14H29N3OS/c1-4-13(9-16-14(15)19)18-10-12-5-7-17(8-6-12)11(2)3/h11-13H,4-10H2,1-3H3,(H3,15,16,19)
InChIKeyQITNWOFFURXCEV-UHFFFAOYSA-N
XLogP1.74
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 51.74
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

N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 19654295
(2S)-2-amino-3-methyl-N-(morpholin-4-ylmethyl)pentanethioamide
CID 87549463
3-Morpholin-2-ylpropylthiourea
CID 87985093
[Butyl-[2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butyl]carbamothioyl]azanium
CID 136117720
N-(2-methoxyethyl)-4-methylpiperidine-1-carbothioamide
CID 4380398
2,6-dimethyl-N-(2-methylcyclohexyl)morpholine-4-carbothioamide
CID 16553952
4-methyl-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 19653856
(2R,6R)-N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 25886772
(2R,6S)-N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 25886775
(2S,6S)-N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 25886776
(2R,6R)-2,6-dimethyl-N-[(1R,2S)-2-methylcyclohexyl]morpholine-4-carbothioamide
CID 26536310
(2S,6R)-2,6-dimethyl-N-[(1R,2S)-2-methylcyclohexyl]morpholine-4-carbothioamide
CID 26536311

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea?
The IUPAC name of 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea (CID 57139537) is 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea.
What is the SMILES notation for 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea?
The canonical SMILES for 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea is CCC(CNC(N)=S)OCC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea?
The InChIKey is QITNWOFFURXCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS/c1-4-13(9-16-14(15)19)18-10-12-5-7-17(8-6-12)11(2)3/h11-13H,4-10H2,1-3H3,(H3,15,16,19).
What are the key properties of 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea?
2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea has a molecular weight of 287.47 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpiperidin-4-yl)methoxy]butylthiourea is sourced from PubChem (CID 57139537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).