1,4-diamino-2-sulfanylpentan-3-one

C5H12N2OS — CID 88697287

IUPAC1,4-diamino-2-sulfanylpentan-3-one
SMILESCC(N)C(=O)C(S)CN
InChIInChI=1S/C5H12N2OS/c1-3(7)5(8)4(9)2-6/h3-4,9H,2,6-7H2,1H3
InChIKeyUPCUWRFXMOPVDZ-UHFFFAOYSA-N
MW148.23 g/mol
LogP-0.84
Rot. Bonds3

About 1,4-diamino-2-sulfanylpentan-3-one

1,4-diamino-2-sulfanylpentan-3-one (PubChem CID 88697287) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 1,4-diamino-2-sulfanylpentan-3-one.

Molecular Properties

Compound Name1,4-diamino-2-sulfanylpentan-3-one
PubChem CID88697287
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name1,4-diamino-2-sulfanylpentan-3-one
SMILESCC(N)C(=O)C(S)CN
InChIInChI=1S/C5H12N2OS/c1-3(7)5(8)4(9)2-6/h3-4,9H,2,6-7H2,1H3
InChIKeyUPCUWRFXMOPVDZ-UHFFFAOYSA-N
XLogP-0.84
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-sulfanylbutan-2-one
CID 54421211
3-amino-2-sulfanylpropanamide
CID 130829110
1,3-diaminobutan-2-one
CID 18683672
2-aminopentan-3-one
CID 10986165
(2S)-2-aminopropanethioic S-acid;hydrochloride
CID 88799460
[(2R)-2-aminopropanoyl] (2R)-2-aminopropanoate
CID 54111393
aminomethyl (2S)-2-aminopropanoate
CID 139681738
CID 173365109
CID 173365109
(2S)-2-amino-N-(1,3-diaminopropan-2-yl)propanamide
CID 131850934
2-amino-N-[(2R)-1-aminopropan-2-yl]propanamide
CID 130611964
1-aminopropan-2-yl (2S)-2-aminopropanoate;hydrobromide
CID 88792060
(2S)-2-aminopropanoic acid
CID 18446182

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2-sulfanylpentan-3-one?
The IUPAC name of 1,4-diamino-2-sulfanylpentan-3-one (CID 88697287) is 1,4-diamino-2-sulfanylpentan-3-one.
What is the SMILES notation for 1,4-diamino-2-sulfanylpentan-3-one?
The canonical SMILES for 1,4-diamino-2-sulfanylpentan-3-one is CC(N)C(=O)C(S)CN.
What is the InChIKey of 1,4-diamino-2-sulfanylpentan-3-one?
The InChIKey is UPCUWRFXMOPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-3(7)5(8)4(9)2-6/h3-4,9H,2,6-7H2,1H3.
What are the key properties of 1,4-diamino-2-sulfanylpentan-3-one?
1,4-diamino-2-sulfanylpentan-3-one has a molecular weight of 148.23 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2-sulfanylpentan-3-one is sourced from PubChem (CID 88697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).