2-(pentylamino)-4-prop-2-enylsulfanylbutanamide

C12H24N2OS — CID 88518126

IUPAC2-(pentylamino)-4-prop-2-enylsulfanylbutanamide
SMILESC=CCSCCC(NCCCCC)C(N)=O
InChIInChI=1S/C12H24N2OS/c1-3-5-6-8-14-11(12(13)15)7-10-16-9-4-2/h4,11,14H,2-3,5-10H2,1H3,(H2,13,15)
InChIKeyYPBILPGHPBRFNC-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.93
Rot. Bonds11

About 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide

2-(pentylamino)-4-prop-2-enylsulfanylbutanamide (PubChem CID 88518126) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide.

Molecular Properties

Compound Name2-(pentylamino)-4-prop-2-enylsulfanylbutanamide
PubChem CID88518126
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name2-(pentylamino)-4-prop-2-enylsulfanylbutanamide
SMILESC=CCSCCC(NCCCCC)C(N)=O
InChIInChI=1S/C12H24N2OS/c1-3-5-6-8-14-11(12(13)15)7-10-16-9-4-2/h4,11,14H,2-3,5-10H2,1H3,(H2,13,15)
InChIKeyYPBILPGHPBRFNC-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide?
The IUPAC name of 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide (CID 88518126) is 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide.
What is the SMILES notation for 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide?
The canonical SMILES for 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide is C=CCSCCC(NCCCCC)C(N)=O.
What is the InChIKey of 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide?
The InChIKey is YPBILPGHPBRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-5-6-8-14-11(12(13)15)7-10-16-9-4-2/h4,11,14H,2-3,5-10H2,1H3,(H2,13,15).
What are the key properties of 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide?
2-(pentylamino)-4-prop-2-enylsulfanylbutanamide has a molecular weight of 244.40 g/mol, XLogP of 1.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-4-prop-2-enylsulfanylbutanamide is sourced from PubChem (CID 88518126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).