4-aminobutanethial

C4H9NS — CID 22349328

IUPAC4-aminobutanethial
SMILESNCCCC=S
InChIInChI=1S/C4H9NS/c5-3-1-2-4-6/h4H,1-3,5H2
InChIKeyIIGITBAABXJASF-UHFFFAOYSA-N
MW103.19 g/mol
LogP0.73
Rot. Bonds3

About 4-aminobutanethial

4-aminobutanethial (PubChem CID 22349328) has the molecular formula C4H9NS and a molecular weight of 103.19 g/mol. Its IUPAC name is 4-aminobutanethial.

Molecular Properties

Compound Name4-aminobutanethial
PubChem CID22349328
Molecular FormulaC4H9NS
Molecular Weight103.19 g/mol
Exact Mass103.05
IUPAC Name4-aminobutanethial
SMILESNCCCC=S
InChIInChI=1S/C4H9NS/c5-3-1-2-4-6/h4H,1-3,5H2
InChIKeyIIGITBAABXJASF-UHFFFAOYSA-N
XLogP0.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.19
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-pent-1-ene-1,5-diamine
CID 87610087
4-aminobutanal;ethane
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7-aminohept-3-enylazanium
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5-aminopent-1-ene-1-sulfinate
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tetradec-7-ene-1,14-diamine
CID 91430908
iron(3+);propane-1,3-diamine
CID 18953212
4-(3-aminopropyl)oct-4-ene-1,8-diamine
CID 20545797
octatriacontane-1,38-diamine
CID 54235792
4-(3-aminopropylimino)butan-1-amine
CID 23657850
CID 21315680
CID 21315680
azane;butane-1,4-diamine
CID 87378889
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanethial?
The IUPAC name of 4-aminobutanethial (CID 22349328) is 4-aminobutanethial.
What is the SMILES notation for 4-aminobutanethial?
The canonical SMILES for 4-aminobutanethial is NCCCC=S.
What is the InChIKey of 4-aminobutanethial?
The InChIKey is IIGITBAABXJASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS/c5-3-1-2-4-6/h4H,1-3,5H2.
What are the key properties of 4-aminobutanethial?
4-aminobutanethial has a molecular weight of 103.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanethial is sourced from PubChem (CID 22349328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).