N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide

C14H28N2O2S — CID 567941

IUPACN-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCCCCNC(=O)CCSCCC(=O)NCCCC
InChIInChI=1S/C14H28N2O2S/c1-3-5-9-15-13(17)7-11-19-12-8-14(18)16-10-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyVHXGGMWUHLGUBZ-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.33
Rot. Bonds12

About N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide

N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide (PubChem CID 567941) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide
PubChem CID567941
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC NameN-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide
SMILESCCCCNC(=O)CCSCCC(=O)NCCCC
InChIInChI=1S/C14H28N2O2S/c1-3-5-9-15-13(17)7-11-19-12-8-14(18)16-10-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyVHXGGMWUHLGUBZ-UHFFFAOYSA-N
XLogP2.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide?
The IUPAC name of N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide (CID 567941) is N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide.
What is the SMILES notation for N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide?
The canonical SMILES for N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide is CCCCNC(=O)CCSCCC(=O)NCCCC.
What is the InChIKey of N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide?
The InChIKey is VHXGGMWUHLGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-3-5-9-15-13(17)7-11-19-12-8-14(18)16-10-6-4-2/h3-12H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide?
N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide has a molecular weight of 288.46 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[3-(butylamino)-3-oxopropyl]sulfanylpropanamide is sourced from PubChem (CID 567941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).