3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione

C14H23N3OS — CID 79071974

IUPAC3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CN2CCCC2CO1
InChIInChI=1S/C14H23N3OS/c1-10(2)13-6-15-14(19)17(13)8-12-7-16-5-3-4-11(16)9-18-12/h6,10-12H,3-5,7-9H2,1-2H3,(H,15,19)
InChIKeyVOPWFFVCCRGFMB-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.53
Rot. Bonds3

About 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 79071974) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID79071974
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1CN2CCCC2CO1
InChIInChI=1S/C14H23N3OS/c1-10(2)13-6-15-14(19)17(13)8-12-7-16-5-3-4-11(16)9-18-12/h6,10-12H,3-5,7-9H2,1-2H3,(H,15,19)
InChIKeyVOPWFFVCCRGFMB-UHFFFAOYSA-N
XLogP2.53
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 79071974) is 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1CN2CCCC2CO1.
What is the InChIKey of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is VOPWFFVCCRGFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-10(2)13-6-15-14(19)17(13)8-12-7-16-5-3-4-11(16)9-18-12/h6,10-12H,3-5,7-9H2,1-2H3,(H,15,19).
What are the key properties of 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 281.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 79071974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).