1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea

C14H21N3OS — CID 100836010

IUPAC1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C14H21N3OS/c18-14(15-10-11-4-3-9-19-11)16-12-6-8-17-7-2-1-5-13(12)17/h3-4,9,12-13H,1-2,5-8,10H2,(H2,15,16,18)/t12-,13+/m1/s1
InChIKeyFJJOOMUENLGHRD-OLZOCXBDSA-N
MW279.41 g/mol
LogP2.17
Rot. Bonds3

About 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea

1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 100836010) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
PubChem CID100836010
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C14H21N3OS/c18-14(15-10-11-4-3-9-19-11)16-12-6-8-17-7-2-1-5-13(12)17/h3-4,9,12-13H,1-2,5-8,10H2,(H2,15,16,18)/t12-,13+/m1/s1
InChIKeyFJJOOMUENLGHRD-OLZOCXBDSA-N
XLogP2.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 100836225
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405
1-(azepan-3-yl)-3-(thiophen-2-ylmethyl)urea
CID 117235910
1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 94030850
1-(cyclopentylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47027615
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 100836491
N-[2-(benzylcarbamoylamino)cyclohexyl]-2-thiophen-2-ylacetamide
CID 23733080
1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
CID 36509584
1-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3242699
N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]-2-thiophen-2-ylacetamide
CID 122560557
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 100836192

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea (CID 100836010) is 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is FJJOOMUENLGHRD-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21N3OS/c18-14(15-10-11-4-3-9-19-11)16-12-6-8-17-7-2-1-5-13(12)17/h3-4,9,12-13H,1-2,5-8,10H2,(H2,15,16,18)/t12-,13+/m1/s1.
What are the key properties of 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea?
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 279.41 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 100836010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).