N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide

C11H20N2O2S — CID 88958970

IUPACN-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide
SMILESC=CC(=O)NC(CS)C(=O)NCCCCC
InChIInChI=1S/C11H20N2O2S/c1-3-5-6-7-12-11(15)9(8-16)13-10(14)4-2/h4,9,16H,2-3,5-8H2,1H3,(H,12,15)(H,13,14)
InChIKeyOBZWLTDKRKZIHH-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.89
Rot. Bonds8

About N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide

N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide (PubChem CID 88958970) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide
PubChem CID88958970
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC NameN-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide
SMILESC=CC(=O)NC(CS)C(=O)NCCCCC
InChIInChI=1S/C11H20N2O2S/c1-3-5-6-7-12-11(15)9(8-16)13-10(14)4-2/h4,9,16H,2-3,5-8H2,1H3,(H,12,15)(H,13,14)
InChIKeyOBZWLTDKRKZIHH-UHFFFAOYSA-N
XLogP0.89
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide?
The IUPAC name of N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide (CID 88958970) is N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide.
What is the SMILES notation for N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide?
The canonical SMILES for N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide is C=CC(=O)NC(CS)C(=O)NCCCCC.
What is the InChIKey of N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide?
The InChIKey is OBZWLTDKRKZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-5-6-7-12-11(15)9(8-16)13-10(14)4-2/h4,9,16H,2-3,5-8H2,1H3,(H,12,15)(H,13,14).
What are the key properties of N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide?
N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide has a molecular weight of 244.36 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2-(prop-2-enoylamino)-3-sulfanylpropanamide is sourced from PubChem (CID 88958970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).