N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide

C13H22N2O2S — CID 58422321

IUPACN-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide
SMILESC=CC(=O)NCC(CSC(C)(C)C)NC(=O)C=C
InChIInChI=1S/C13H22N2O2S/c1-6-11(16)14-8-10(15-12(17)7-2)9-18-13(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H,14,16)(H,15,17)
InChIKeyACIDEHDGQPCFDG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.49
Rot. Bonds7

About N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide

N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide (PubChem CID 58422321) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide
PubChem CID58422321
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide
SMILESC=CC(=O)NCC(CSC(C)(C)C)NC(=O)C=C
InChIInChI=1S/C13H22N2O2S/c1-6-11(16)14-8-10(15-12(17)7-2)9-18-13(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H,14,16)(H,15,17)
InChIKeyACIDEHDGQPCFDG-UHFFFAOYSA-N
XLogP1.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide?
The IUPAC name of N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide (CID 58422321) is N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide.
What is the SMILES notation for N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide?
The canonical SMILES for N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide is C=CC(=O)NCC(CSC(C)(C)C)NC(=O)C=C.
What is the InChIKey of N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide?
The InChIKey is ACIDEHDGQPCFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-6-11(16)14-8-10(15-12(17)7-2)9-18-13(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H,14,16)(H,15,17).
What are the key properties of N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide?
N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide has a molecular weight of 270.40 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butylsulfanyl-2-(prop-2-enoylamino)propyl]prop-2-enamide is sourced from PubChem (CID 58422321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).