3-(butylamino)butane-2-thione

C8H17NS — CID 123548985

IUPAC3-(butylamino)butane-2-thione
SMILESCCCCNC(C)C(C)=S
InChIInChI=1S/C8H17NS/c1-4-5-6-9-7(2)8(3)10/h7,9H,4-6H2,1-3H3
InChIKeyXGBLXFLFODELDT-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.15
Rot. Bonds5

About 3-(butylamino)butane-2-thione

3-(butylamino)butane-2-thione (PubChem CID 123548985) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-(butylamino)butane-2-thione.

Molecular Properties

Compound Name3-(butylamino)butane-2-thione
PubChem CID123548985
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-(butylamino)butane-2-thione
SMILESCCCCNC(C)C(C)=S
InChIInChI=1S/C8H17NS/c1-4-5-6-9-7(2)8(3)10/h7,9H,4-6H2,1-3H3
InChIKeyXGBLXFLFODELDT-UHFFFAOYSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(butylamino)ethanol;hydrochloride
CID 20534159
N-propan-2-ylbutan-1-amine chloride
CID 19629099
2-(pentylamino)propanoic acid
CID 43467235
2-(butylamino)-N-(3-methylbutyl)propanamide
CID 43112967
2-(butylamino)-N-ethyl-N-methylpropanamide
CID 103107906
(1S)-1-(butylamino)propan-1-ol
CID 153016894
2-(hexadecylamino)propanoic acid
CID 15919803
(2S)-2-(octadecylamino)propanoic acid
CID 54367434
ethyl 2-(heptylamino)propanoate
CID 61498650
CID 162321120
CID 162321120
ethyl 2-(hexylamino)propanoate
CID 13388952
methyl 2-(octylamino)propanoate
CID 60780709

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)butane-2-thione?
The IUPAC name of 3-(butylamino)butane-2-thione (CID 123548985) is 3-(butylamino)butane-2-thione.
What is the SMILES notation for 3-(butylamino)butane-2-thione?
The canonical SMILES for 3-(butylamino)butane-2-thione is CCCCNC(C)C(C)=S.
What is the InChIKey of 3-(butylamino)butane-2-thione?
The InChIKey is XGBLXFLFODELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-5-6-9-7(2)8(3)10/h7,9H,4-6H2,1-3H3.
What are the key properties of 3-(butylamino)butane-2-thione?
3-(butylamino)butane-2-thione has a molecular weight of 159.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)butane-2-thione is sourced from PubChem (CID 123548985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).