3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide

C12H22N2O2S2 — CID 178093664

IUPAC3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide
SMILESC=C(C)NC(=O)CCSSCCC(=O)NC(C)C
InChIInChI=1S/C12H22N2O2S2/c1-9(2)13-11(15)5-7-17-18-8-6-12(16)14-10(3)4/h10H,1,5-8H2,2-4H3,(H,13,15)(H,14,16)
InChIKeyKEKYLSFSOFPGQC-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.32
Rot. Bonds9

About 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide

3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide (PubChem CID 178093664) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide
PubChem CID178093664
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide
SMILESC=C(C)NC(=O)CCSSCCC(=O)NC(C)C
InChIInChI=1S/C12H22N2O2S2/c1-9(2)13-11(15)5-7-17-18-8-6-12(16)14-10(3)4/h10H,1,5-8H2,2-4H3,(H,13,15)(H,14,16)
InChIKeyKEKYLSFSOFPGQC-UHFFFAOYSA-N
XLogP2.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide (CID 178093664) is 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide is C=C(C)NC(=O)CCSSCCC(=O)NC(C)C.
What is the InChIKey of 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is KEKYLSFSOFPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-9(2)13-11(15)5-7-17-18-8-6-12(16)14-10(3)4/h10H,1,5-8H2,2-4H3,(H,13,15)(H,14,16).
What are the key properties of 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide?
3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 290.45 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-3-(prop-1-en-2-ylamino)propyl]disulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 178093664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).