1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea

C13H25N3O2S — CID 116509298

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCC1CN2CCCC2CO1
InChIInChI=1S/C13H25N3O2S/c1-17-7-3-5-14-13(19)15-8-12-9-16-6-2-4-11(16)10-18-12/h11-12H,2-10H2,1H3,(H2,14,15,19)
InChIKeyPSXWQGAHGANKEF-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.35
Rot. Bonds6

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea (PubChem CID 116509298) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea
PubChem CID116509298
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCC1CN2CCCC2CO1
InChIInChI=1S/C13H25N3O2S/c1-17-7-3-5-14-13(19)15-8-12-9-16-6-2-4-11(16)10-18-12/h11-12H,2-10H2,1H3,(H2,14,15,19)
InChIKeyPSXWQGAHGANKEF-UHFFFAOYSA-N
XLogP0.35
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea with MolForge

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Related Compounds

6-Hydroxy-4-methyl-1-(oxolan-2-ylmethyl)-1,3-diazinane-2-thione
CID 76329830
2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)morpholine-4-carbothioamide
CID 2955314
5-Oxa-1,8-diazatricyclo[7.3.0.02,6]dodecane
CID 145738174
(2R,6R)-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
CID 970234
(2S,6R)-2,6-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]morpholine-4-carbothioamide
CID 2168461
1-(1-Methylpiperidin-4-yl)-3-octyl-1-(oxolan-2-ylmethyl)thiourea
CID 3518235
3-Butyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 3591948
1-(1-Methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)-3-propylthiourea
CID 4047327
1-(1-Methylpiperidin-4-yl)-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4123935
1-(1-Methylpiperidin-4-yl)-3-octan-3-yl-1-(oxolan-2-ylmethyl)thiourea
CID 4581072
3-Cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 5074786
3-Hexyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 5172556

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea (CID 116509298) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCC1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea?
The InChIKey is PSXWQGAHGANKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-17-7-3-5-14-13(19)15-8-12-9-16-6-2-4-11(16)10-18-12/h11-12H,2-10H2,1H3,(H2,14,15,19).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea has a molecular weight of 287.43 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 116509298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).