6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine

C22H25BrN2OS2 — CID 121401105

IUPAC6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine
SMILESBrc1cccc2c1Sc1ccc(N[C@@H]3CCCC[C@@H]3N3CCOCC3)cc1S2
InChIInChI=1S/C22H25BrN2OS2/c23-16-4-3-7-20-22(16)28-19-9-8-15(14-21(19)27-20)24-17-5-1-2-6-18(17)25-10-12-26-13-11-25/h3-4,7-9,14,17-18,24H,1-2,5-6,10-13H2/t17-,18+/m1/s1
InChIKeyGIGNEOWJDMYCNJ-MSOLQXFVSA-N
MW477.49 g/mol
LogP6.12
Rot. Bonds3

About 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine

6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine (PubChem CID 121401105) has the molecular formula C22H25BrN2OS2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine
PubChem CID121401105
Molecular FormulaC22H25BrN2OS2
Molecular Weight477.49 g/mol
Exact Mass476.06
IUPAC Name6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine
SMILESBrc1cccc2c1Sc1ccc(N[C@@H]3CCCC[C@@H]3N3CCOCC3)cc1S2
InChIInChI=1S/C22H25BrN2OS2/c23-16-4-3-7-20-22(16)28-19-9-8-15(14-21(19)27-20)24-17-5-1-2-6-18(17)25-10-12-26-13-11-25/h3-4,7-9,14,17-18,24H,1-2,5-6,10-13H2/t17-,18+/m1/s1
InChIKeyGIGNEOWJDMYCNJ-MSOLQXFVSA-N
XLogP6.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine?
The IUPAC name of 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine (CID 121401105) is 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine.
What is the SMILES notation for 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine?
The canonical SMILES for 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine is Brc1cccc2c1Sc1ccc(N[C@@H]3CCCC[C@@H]3N3CCOCC3)cc1S2.
What is the InChIKey of 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine?
The InChIKey is GIGNEOWJDMYCNJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H25BrN2OS2/c23-16-4-3-7-20-22(16)28-19-9-8-15(14-21(19)27-20)24-17-5-1-2-6-18(17)25-10-12-26-13-11-25/h3-4,7-9,14,17-18,24H,1-2,5-6,10-13H2/t17-,18+/m1/s1.
What are the key properties of 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine?
6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine has a molecular weight of 477.49 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R,2S)-2-morpholin-4-ylcyclohexyl]thianthren-2-amine is sourced from PubChem (CID 121401105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).