(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide

C7H10N2OS2 — CID 6199656

IUPAC(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide
SMILESCCCS/C(S)=C(\C#N)C(N)=O
InChIInChI=1S/C7H10N2OS2/c1-2-3-12-7(11)5(4-8)6(9)10/h11H,2-3H2,1H3,(H2,9,10)/b7-5+
InChIKeyXDECEMYCEHBCGR-FNORWQNLSA-N
MW202.30 g/mol
LogP1.28
Rot. Bonds4

About (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide

(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide (PubChem CID 6199656) has the molecular formula C7H10N2OS2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide
PubChem CID6199656
Molecular FormulaC7H10N2OS2
Molecular Weight202.30 g/mol
Exact Mass202.02
IUPAC Name(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide
SMILESCCCS/C(S)=C(\C#N)C(N)=O
InChIInChI=1S/C7H10N2OS2/c1-2-3-12-7(11)5(4-8)6(9)10/h11H,2-3H2,1H3,(H2,9,10)/b7-5+
InChIKeyXDECEMYCEHBCGR-FNORWQNLSA-N
XLogP1.28
TPSA66.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide (CID 6199656) is (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide is CCCS/C(S)=C(\C#N)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide?
The InChIKey is XDECEMYCEHBCGR-FNORWQNLSA-N. The full InChI is InChI=1S/C7H10N2OS2/c1-2-3-12-7(11)5(4-8)6(9)10/h11H,2-3H2,1H3,(H2,9,10)/b7-5+.
What are the key properties of (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide?
(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide has a molecular weight of 202.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide is sourced from PubChem (CID 6199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).