(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride

C16H27Cl2N3OS — CID 66546560

IUPAC(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.NCCCN[C@@H](Cc1ccccc1)C(=O)N1CCSCC1
InChIInChI=1S/C16H25N3OS.2ClH/c17-7-4-8-18-15(13-14-5-2-1-3-6-14)16(20)19-9-11-21-12-10-19;;/h1-3,5-6,15,18H,4,7-13,17H2;2*1H/t15-;;/m0../s1
InChIKeyHFRRNDHHVFCARI-CKUXDGONSA-N
MW380.39 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride

(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride (PubChem CID 66546560) has the molecular formula C16H27Cl2N3OS and a molecular weight of 380.39 g/mol. Its IUPAC name is (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride
PubChem CID66546560
Molecular FormulaC16H27Cl2N3OS
Molecular Weight380.39 g/mol
Exact Mass379.13
IUPAC Name(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.NCCCN[C@@H](Cc1ccccc1)C(=O)N1CCSCC1
InChIInChI=1S/C16H25N3OS.2ClH/c17-7-4-8-18-15(13-14-5-2-1-3-6-14)16(20)19-9-11-21-12-10-19;;/h1-3,5-6,15,18H,4,7-13,17H2;2*1H/t15-;;/m0../s1
InChIKeyHFRRNDHHVFCARI-CKUXDGONSA-N
XLogP1.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 66546555
(2R)-2-isocyano-3-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 90702551
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylamino)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-4-methylpentanamide
CID 126498253
6-amino-2-(benzylamino)-1-piperidin-1-ylhexan-1-one
CID 75237895
2-amino-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 119310977
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 22104386
6-amino-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 3951610
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-3-(diaminomethylideneamino)-1-oxo-1-(1,4-thiazepan-4-yl)propan-2-yl]hexanamide
CID 25000796
N-[(2R)-1-(2-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]thiomorpholine-4-carboxamide
CID 95395467
3-(4-hydroxyphenyl)-2-phenyl-1-thiomorpholin-4-ylpropan-1-one
CID 137342713
[(2S)-2-amino-3-phenylpropanoyl] thiomorpholine-4-carboxylate
CID 90859857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride (CID 66546560) is (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride is Cl.Cl.NCCCN[C@@H](Cc1ccccc1)C(=O)N1CCSCC1.
What is the InChIKey of (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride?
The InChIKey is HFRRNDHHVFCARI-CKUXDGONSA-N. The full InChI is InChI=1S/C16H25N3OS.2ClH/c17-7-4-8-18-15(13-14-5-2-1-3-6-14)16(20)19-9-11-21-12-10-19;;/h1-3,5-6,15,18H,4,7-13,17H2;2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride?
(2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride has a molecular weight of 380.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropylamino)-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 66546560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).