N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide

C15H22N2OS2 — CID 67706328

IUPACN-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide
SMILESC=C(C)CSC(C)C(=O)NCCc1cccc(S)c1N
InChIInChI=1S/C15H22N2OS2/c1-10(2)9-20-11(3)15(18)17-8-7-12-5-4-6-13(19)14(12)16/h4-6,11,19H,1,7-9,16H2,2-3H3,(H,17,18)
InChIKeyWNZIZUFWEKKGOL-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.91
Rot. Bonds7

About N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide

N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide (PubChem CID 67706328) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide
PubChem CID67706328
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC NameN-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide
SMILESC=C(C)CSC(C)C(=O)NCCc1cccc(S)c1N
InChIInChI=1S/C15H22N2OS2/c1-10(2)9-20-11(3)15(18)17-8-7-12-5-4-6-13(19)14(12)16/h4-6,11,19H,1,7-9,16H2,2-3H3,(H,17,18)
InChIKeyWNZIZUFWEKKGOL-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide?
The IUPAC name of N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide (CID 67706328) is N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide.
What is the SMILES notation for N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide?
The canonical SMILES for N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide is C=C(C)CSC(C)C(=O)NCCc1cccc(S)c1N.
What is the InChIKey of N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide?
The InChIKey is WNZIZUFWEKKGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-10(2)9-20-11(3)15(18)17-8-7-12-5-4-6-13(19)14(12)16/h4-6,11,19H,1,7-9,16H2,2-3H3,(H,17,18).
What are the key properties of N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide?
N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide has a molecular weight of 310.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-3-sulfanylphenyl)ethyl]-2-(2-methylprop-2-enylsulfanyl)propanamide is sourced from PubChem (CID 67706328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).