N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide

C11H15N3O2S — CID 6065517

IUPACN-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide
SMILESCC(C)NC(=O)CC(=O)N/N=C/c1cccs1
InChIInChI=1S/C11H15N3O2S/c1-8(2)13-10(15)6-11(16)14-12-7-9-4-3-5-17-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)(H,14,16)/b12-7+
InChIKeySPNGYMSSPIJTJG-KPKJPENVSA-N
MW253.33 g/mol
LogP1.11
Rot. Bonds5

About N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide

N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide (PubChem CID 6065517) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide.

Molecular Properties

Compound NameN-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide
PubChem CID6065517
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide
SMILESCC(C)NC(=O)CC(=O)N/N=C/c1cccs1
InChIInChI=1S/C11H15N3O2S/c1-8(2)13-10(15)6-11(16)14-12-7-9-4-3-5-17-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)(H,14,16)/b12-7+
InChIKeySPNGYMSSPIJTJG-KPKJPENVSA-N
XLogP1.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.11
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
The IUPAC name of N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide (CID 6065517) is N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide.
What is the SMILES notation for N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
The canonical SMILES for N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide is CC(C)NC(=O)CC(=O)N/N=C/c1cccs1.
What is the InChIKey of N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
The InChIKey is SPNGYMSSPIJTJG-KPKJPENVSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8(2)13-10(15)6-11(16)14-12-7-9-4-3-5-17-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)(H,14,16)/b12-7+.
What are the key properties of N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide has a molecular weight of 253.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide is sourced from PubChem (CID 6065517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).