1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone

C15H22N2OS2 — CID 174251090

IUPAC1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone
SMILES[H]/N=C(\CCC)C[C@@H]1CSCCN1C(=O)Cc1cccs1
InChIInChI=1S/C15H22N2OS2/c1-2-4-12(16)9-13-11-19-8-6-17(13)15(18)10-14-5-3-7-20-14/h3,5,7,13,16H,2,4,6,8-11H2,1H3/b16-12+/t13-/m1/s1
InChIKeyPENHURRMLMYILX-MLDYKZIASA-N
MW310.49 g/mol
LogP3.44
Rot. Bonds6

About 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone

1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone (PubChem CID 174251090) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone
PubChem CID174251090
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone
SMILES[H]/N=C(\CCC)C[C@@H]1CSCCN1C(=O)Cc1cccs1
InChIInChI=1S/C15H22N2OS2/c1-2-4-12(16)9-13-11-19-8-6-17(13)15(18)10-14-5-3-7-20-14/h3,5,7,13,16H,2,4,6,8-11H2,1H3/b16-12+/t13-/m1/s1
InChIKeyPENHURRMLMYILX-MLDYKZIASA-N
XLogP3.44
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone (CID 174251090) is 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone is [H]/N=C(\CCC)C[C@@H]1CSCCN1C(=O)Cc1cccs1.
What is the InChIKey of 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone?
The InChIKey is PENHURRMLMYILX-MLDYKZIASA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-2-4-12(16)9-13-11-19-8-6-17(13)15(18)10-14-5-3-7-20-14/h3,5,7,13,16H,2,4,6,8-11H2,1H3/b16-12+/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone?
1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone has a molecular weight of 310.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-iminopentyl)thiomorpholin-4-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 174251090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).