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

C15H27N3OS — CID 116509295

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea
SMILESS=C(NCC1CN2CCCC2CO1)NC1CCCCC1
InChIInChI=1S/C15H27N3OS/c20-15(17-12-5-2-1-3-6-12)16-9-14-10-18-8-4-7-13(18)11-19-14/h12-14H,1-11H2,(H2,16,17,20)
InChIKeyKNRBRSNNXRXATE-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.65
Rot. Bonds3

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea (PubChem CID 116509295) has the molecular formula C15H27N3OS and a molecular weight of 297.47 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-cyclohexylthiourea.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea
PubChem CID116509295
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea
SMILESS=C(NCC1CN2CCCC2CO1)NC1CCCCC1
InChIInChI=1S/C15H27N3OS/c20-15(17-12-5-2-1-3-6-12)16-9-14-10-18-8-4-7-13(18)11-19-14/h12-14H,1-11H2,(H2,16,17,20)
InChIKeyKNRBRSNNXRXATE-UHFFFAOYSA-N
XLogP1.65
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-cyclohexylthiourea?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea (CID 116509295) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea.
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-cyclohexylthiourea?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea is S=C(NCC1CN2CCCC2CO1)NC1CCCCC1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea?
The InChIKey is KNRBRSNNXRXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c20-15(17-12-5-2-1-3-6-12)16-9-14-10-18-8-4-7-13(18)11-19-14/h12-14H,1-11H2,(H2,16,17,20).
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-cyclohexylthiourea?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-cyclohexylthiourea has a molecular weight of 297.47 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-cyclohexylthiourea is sourced from PubChem (CID 116509295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).