2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide

C9H12N4OS — CID 74042590

IUPAC2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide
SMILESC#CCNC(NCCS)=C(C#N)C(N)=O
InChIInChI=1S/C9H12N4OS/c1-2-3-12-9(13-4-5-15)7(6-10)8(11)14/h1,12-13,15H,3-5H2,(H2,11,14)
InChIKeyYIXCSFZFESAZFB-UHFFFAOYSA-N
MW224.29 g/mol
LogP-1.05
Rot. Bonds6

About 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide

2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide (PubChem CID 74042590) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide
PubChem CID74042590
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide
SMILESC#CCNC(NCCS)=C(C#N)C(N)=O
InChIInChI=1S/C9H12N4OS/c1-2-3-12-9(13-4-5-15)7(6-10)8(11)14/h1,12-13,15H,3-5H2,(H2,11,14)
InChIKeyYIXCSFZFESAZFB-UHFFFAOYSA-N
XLogP-1.05
TPSA90.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide?
The IUPAC name of 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide (CID 74042590) is 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide is C#CCNC(NCCS)=C(C#N)C(N)=O.
What is the InChIKey of 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide?
The InChIKey is YIXCSFZFESAZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-2-3-12-9(13-4-5-15)7(6-10)8(11)14/h1,12-13,15H,3-5H2,(H2,11,14).
What are the key properties of 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide?
2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide has a molecular weight of 224.29 g/mol, XLogP of -1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(prop-2-ynylamino)-3-(2-sulfanylethylamino)prop-2-enamide is sourced from PubChem (CID 74042590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).