N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide

C9H12N4OS — CID 4065673

IUPACN-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC(C)=NNC(=O)CSc1ncccn1
InChIInChI=1S/C9H12N4OS/c1-7(2)12-13-8(14)6-15-9-10-4-3-5-11-9/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyMDRCYZLTBSTDPU-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.08
Rot. Bonds4

About N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide

N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 4065673) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID4065673
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC NameN-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCC(C)=NNC(=O)CSc1ncccn1
InChIInChI=1S/C9H12N4OS/c1-7(2)12-13-8(14)6-15-9-10-4-3-5-11-9/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyMDRCYZLTBSTDPU-UHFFFAOYSA-N
XLogP1.08
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide (CID 4065673) is N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide is CC(C)=NNC(=O)CSc1ncccn1.
What is the InChIKey of N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is MDRCYZLTBSTDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-7(2)12-13-8(14)6-15-9-10-4-3-5-11-9/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 224.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(propan-2-ylideneamino)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 4065673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).