2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile

C11H13N5OS — CID 20550206

IUPAC2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile
SMILESCNC(NCCSCc1ccon1)=C(C#N)C#N
InChIInChI=1S/C11H13N5OS/c1-14-11(9(6-12)7-13)15-3-5-18-8-10-2-4-17-16-10/h2,4,14-15H,3,5,8H2,1H3
InChIKeyXEVSQMHFQQNCHX-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.98
Rot. Bonds7

About 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile

2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile (PubChem CID 20550206) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile
PubChem CID20550206
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile
SMILESCNC(NCCSCc1ccon1)=C(C#N)C#N
InChIInChI=1S/C11H13N5OS/c1-14-11(9(6-12)7-13)15-3-5-18-8-10-2-4-17-16-10/h2,4,14-15H,3,5,8H2,1H3
InChIKeyXEVSQMHFQQNCHX-UHFFFAOYSA-N
XLogP0.98
TPSA97.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile?
The IUPAC name of 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile (CID 20550206) is 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile?
The canonical SMILES for 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile is CNC(NCCSCc1ccon1)=C(C#N)C#N.
What is the InChIKey of 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile?
The InChIKey is XEVSQMHFQQNCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-14-11(9(6-12)7-13)15-3-5-18-8-10-2-4-17-16-10/h2,4,14-15H,3,5,8H2,1H3.
What are the key properties of 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile?
2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile has a molecular weight of 263.33 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylamino-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethylamino]methylidene]propanedinitrile is sourced from PubChem (CID 20550206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).