N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide

C11H15N5S — CID 5371251

IUPACN-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCC1)c1ncccn1
InChIInChI=1S/C11H15N5S/c1-9(10-12-5-4-6-13-10)14-15-11(17)16-7-2-3-8-16/h4-6H,2-3,7-8H2,1H3,(H,15,17)/b14-9+
InChIKeyNTZMYPLPIHFZSE-NTEUORMPSA-N
MW249.34 g/mol
LogP1.17
Rot. Bonds2

About N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide

N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide (PubChem CID 5371251) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
PubChem CID5371251
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC NameN-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCCC1)c1ncccn1
InChIInChI=1S/C11H15N5S/c1-9(10-12-5-4-6-13-10)14-15-11(17)16-7-2-3-8-16/h4-6H,2-3,7-8H2,1H3,(H,15,17)/b14-9+
InChIKeyNTZMYPLPIHFZSE-NTEUORMPSA-N
XLogP1.17
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide (CID 5371251) is N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide is C/C(=N\NC(=S)N1CCCC1)c1ncccn1.
What is the InChIKey of N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
The InChIKey is NTZMYPLPIHFZSE-NTEUORMPSA-N. The full InChI is InChI=1S/C11H15N5S/c1-9(10-12-5-4-6-13-10)14-15-11(17)16-7-2-3-8-16/h4-6H,2-3,7-8H2,1H3,(H,15,17)/b14-9+.
What are the key properties of N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide?
N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide has a molecular weight of 249.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 5371251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).