[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone

C13H22N4OS2 — CID 116673418

IUPAC[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCCCNc1nc(N)c(C(=O)N2CCSC(C)C2C)s1
InChIInChI=1S/C13H22N4OS2/c1-4-5-15-13-16-11(14)10(20-13)12(18)17-6-7-19-9(3)8(17)2/h8-9H,4-7,14H2,1-3H3,(H,15,16)
InChIKeyREKHLMWNQJKISY-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.51
Rot. Bonds4

About [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone

[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone (PubChem CID 116673418) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
PubChem CID116673418
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone
SMILESCCCNc1nc(N)c(C(=O)N2CCSC(C)C2C)s1
InChIInChI=1S/C13H22N4OS2/c1-4-5-15-13-16-11(14)10(20-13)12(18)17-6-7-19-9(3)8(17)2/h8-9H,4-7,14H2,1-3H3,(H,15,16)
InChIKeyREKHLMWNQJKISY-UHFFFAOYSA-N
XLogP2.51
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
The IUPAC name of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone (CID 116673418) is [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
The canonical SMILES for [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone is CCCNc1nc(N)c(C(=O)N2CCSC(C)C2C)s1.
What is the InChIKey of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
The InChIKey is REKHLMWNQJKISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-4-5-15-13-16-11(14)10(20-13)12(18)17-6-7-19-9(3)8(17)2/h8-9H,4-7,14H2,1-3H3,(H,15,16).
What are the key properties of [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone?
[4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone has a molecular weight of 314.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(propylamino)-1,3-thiazol-5-yl]-(2,3-dimethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 116673418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).