N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide

C11H13N3O2S — CID 3105060

IUPACN-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide
SMILESC=CCNC(=O)CC(=O)NN=Cc1cccs1
InChIInChI=1S/C11H13N3O2S/c1-2-5-12-10(15)7-11(16)14-13-8-9-4-3-6-17-9/h2-4,6,8H,1,5,7H2,(H,12,15)(H,14,16)
InChIKeyQOXWOBGIJGXGLN-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.89
Rot. Bonds6

About N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide

N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide (PubChem CID 3105060) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide.

Molecular Properties

Compound NameN-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide
PubChem CID3105060
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC NameN-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide
SMILESC=CCNC(=O)CC(=O)NN=Cc1cccs1
InChIInChI=1S/C11H13N3O2S/c1-2-5-12-10(15)7-11(16)14-13-8-9-4-3-6-17-9/h2-4,6,8H,1,5,7H2,(H,12,15)(H,14,16)
InChIKeyQOXWOBGIJGXGLN-UHFFFAOYSA-N
XLogP0.89
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide?
The IUPAC name of N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide (CID 3105060) is N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide.
What is the SMILES notation for N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide?
The canonical SMILES for N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide is C=CCNC(=O)CC(=O)NN=Cc1cccs1.
What is the InChIKey of N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide?
The InChIKey is QOXWOBGIJGXGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-5-12-10(15)7-11(16)14-13-8-9-4-3-6-17-9/h2-4,6,8H,1,5,7H2,(H,12,15)(H,14,16).
What are the key properties of N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide?
N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide has a molecular weight of 251.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N'-(thiophen-2-ylmethylideneamino)propanediamide is sourced from PubChem (CID 3105060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).