1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea

C12H21N3S — CID 115583468

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea
SMILESS=C(NC1CC1)NC1CCN2CCCCC12
InChIInChI=1S/C12H21N3S/c16-12(13-9-4-5-9)14-10-6-8-15-7-2-1-3-11(10)15/h9-11H,1-8H2,(H2,13,14,16)
InChIKeyDPZOQJYCZIXHFK-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.24
Rot. Bonds2

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea (PubChem CID 115583468) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea
PubChem CID115583468
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea
SMILESS=C(NC1CC1)NC1CCN2CCCCC12
InChIInChI=1S/C12H21N3S/c16-12(13-9-4-5-9)14-10-6-8-15-7-2-1-3-11(10)15/h9-11H,1-8H2,(H2,13,14,16)
InChIKeyDPZOQJYCZIXHFK-UHFFFAOYSA-N
XLogP1.24
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea (CID 115583468) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea is S=C(NC1CC1)NC1CCN2CCCCC12.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea?
The InChIKey is DPZOQJYCZIXHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c16-12(13-9-4-5-9)14-10-6-8-15-7-2-1-3-11(10)15/h9-11H,1-8H2,(H2,13,14,16).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea has a molecular weight of 239.39 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-cyclopropylthiourea is sourced from PubChem (CID 115583468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).