1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one

C7H16N2O2S — CID 139333863

IUPAC1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one
SMILESCNC(CSCC(C)=O)C(N)O
InChIInChI=1S/C7H16N2O2S/c1-5(10)3-12-4-6(9-2)7(8)11/h6-7,9,11H,3-4,8H2,1-2H3
InChIKeyXFLOQYWQZLOBGS-UHFFFAOYSA-N
MW192.28 g/mol
LogP-0.83
Rot. Bonds6

About 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one

1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one (PubChem CID 139333863) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one
PubChem CID139333863
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Name1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one
SMILESCNC(CSCC(C)=O)C(N)O
InChIInChI=1S/C7H16N2O2S/c1-5(10)3-12-4-6(9-2)7(8)11/h6-7,9,11H,3-4,8H2,1-2H3
InChIKeyXFLOQYWQZLOBGS-UHFFFAOYSA-N
XLogP-0.83
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminopropylsulfanyl)acetic acid
CID 66217411
(2R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-2-methyl-3-(2-oxopropylsulfanyl)propanamide
CID 168915519
1-(2-hydrazinylethylsulfanyl)propan-2-one
CID 162764545
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
3-(2-amino-2-oxoethyl)sulfanyl-N-methyl-2-(methylamino)propanamide
CID 165386764
2-amino-N-methyl-3-(3-oxobutylsulfanyl)propanamide
CID 165044395
3-(2-acetamido-2-oxoethyl)sulfanyl-2-aminopropanoic acid
CID 155907009
acetamide;2-aminoethane-1,1-diol
CID 174289451
(2S)-N-[(2S)-1-amino-1-hydroxy-4-methylsulfanylbutan-2-yl]-2-(methylamino)propanamide
CID 155137335
pentane-2,4-dione;propane-1,2-diamine
CID 88814334
2-[3-(carboxymethylsulfanyl)-2-hydroxypropyl]sulfanylacetic acid
CID 71360068
2-(2-aminopropylsulfanyl)-N-(propan-2-ylcarbamoyl)acetamide
CID 66218210

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one?
The IUPAC name of 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one (CID 139333863) is 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one?
The canonical SMILES for 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one is CNC(CSCC(C)=O)C(N)O.
What is the InChIKey of 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one?
The InChIKey is XFLOQYWQZLOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S/c1-5(10)3-12-4-6(9-2)7(8)11/h6-7,9,11H,3-4,8H2,1-2H3.
What are the key properties of 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one?
1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one has a molecular weight of 192.28 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-hydroxy-2-(methylamino)propyl]sulfanylpropan-2-one is sourced from PubChem (CID 139333863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).