4-(dimethylamino)butanethial

C6H13NS — CID 54408635

IUPAC4-(dimethylamino)butanethial
SMILESCN(C)CCCC=S
InChIInChI=1S/C6H13NS/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3
InChIKeyFJUXKVQBOSHIKX-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.33
Rot. Bonds4

About 4-(dimethylamino)butanethial

4-(dimethylamino)butanethial (PubChem CID 54408635) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 4-(dimethylamino)butanethial.

Molecular Properties

Compound Name4-(dimethylamino)butanethial
PubChem CID54408635
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name4-(dimethylamino)butanethial
SMILESCN(C)CCCC=S
InChIInChI=1S/C6H13NS/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3
InChIKeyFJUXKVQBOSHIKX-UHFFFAOYSA-N
XLogP1.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.33
H-Bond Donors ≤ 50
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

3-(dimethylamino)propanethial
CID 22120397
3-(dimethylamino)propanethial;hydron
CID 174363168
N,N-dimethylpent-4-en-1-amine;ethane
CID 155570199
N,N,N',N'-tetramethylbutane-1,4-diamine;dihydrochloride
CID 20545505
N-[3-(dimethylamino)propyl]methanethioamide
CID 55286500
3-(dimethylamino)propylazanium iodide
CID 172788756
N,N,N',N'-tetramethylpentane-1,5-diamine;dihydrobromide
CID 173097999
N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-N-methylhydroxylamine
CID 176937078
N,N-dimethylbutan-1-amine;dihydrochloride
CID 174248401
N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylpropane-1,3-diamine;ethane
CID 171793143
N,N-dimethylbutan-1-amine
CID 136646688
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butanethial?
The IUPAC name of 4-(dimethylamino)butanethial (CID 54408635) is 4-(dimethylamino)butanethial.
What is the SMILES notation for 4-(dimethylamino)butanethial?
The canonical SMILES for 4-(dimethylamino)butanethial is CN(C)CCCC=S.
What is the InChIKey of 4-(dimethylamino)butanethial?
The InChIKey is FJUXKVQBOSHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3.
What are the key properties of 4-(dimethylamino)butanethial?
4-(dimethylamino)butanethial has a molecular weight of 131.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butanethial is sourced from PubChem (CID 54408635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).