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

C12H17N3O2S — CID 6075568

IUPACN-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1cccs1
InChIInChI=1S/C12H17N3O2S/c1-9(2)7-13-11(16)6-12(17)15-14-8-10-4-3-5-18-10/h3-5,8-9H,6-7H2,1-2H3,(H,13,16)(H,15,17)/b14-8+
InChIKeyZQYFZEQLKBFEMS-RIYZIHGNSA-N
MW267.35 g/mol
LogP1.36
Rot. Bonds6

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

N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide (PubChem CID 6075568) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide
PubChem CID6075568
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide
SMILESCC(C)CNC(=O)CC(=O)N/N=C/c1cccs1
InChIInChI=1S/C12H17N3O2S/c1-9(2)7-13-11(16)6-12(17)15-14-8-10-4-3-5-18-10/h3-5,8-9H,6-7H2,1-2H3,(H,13,16)(H,15,17)/b14-8+
InChIKeyZQYFZEQLKBFEMS-RIYZIHGNSA-N
XLogP1.36
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.36
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-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
The IUPAC name of N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide (CID 6075568) is N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide.
What is the SMILES notation for N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
The canonical SMILES for N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide is CC(C)CNC(=O)CC(=O)N/N=C/c1cccs1.
What is the InChIKey of N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
The InChIKey is ZQYFZEQLKBFEMS-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(2)7-13-11(16)6-12(17)15-14-8-10-4-3-5-18-10/h3-5,8-9H,6-7H2,1-2H3,(H,13,16)(H,15,17)/b14-8+.
What are the key properties of N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide?
N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide has a molecular weight of 267.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N'-[(E)-thiophen-2-ylmethylideneamino]propanediamide is sourced from PubChem (CID 6075568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).