2-phenyl-N-(propan-2-ylideneamino)ethanethioamide

C11H14N2S — CID 13223398

IUPAC2-phenyl-N-(propan-2-ylideneamino)ethanethioamide
SMILESCC(C)=NNC(=S)Cc1ccccc1
InChIInChI=1S/C11H14N2S/c1-9(2)12-13-11(14)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyPFCYHSSVUMZJKY-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.54
Rot. Bonds3

About 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide

2-phenyl-N-(propan-2-ylideneamino)ethanethioamide (PubChem CID 13223398) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide.

Molecular Properties

Compound Name2-phenyl-N-(propan-2-ylideneamino)ethanethioamide
PubChem CID13223398
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-phenyl-N-(propan-2-ylideneamino)ethanethioamide
SMILESCC(C)=NNC(=S)Cc1ccccc1
InChIInChI=1S/C11H14N2S/c1-9(2)12-13-11(14)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyPFCYHSSVUMZJKY-UHFFFAOYSA-N
XLogP2.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide 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 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide?
The IUPAC name of 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide (CID 13223398) is 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide.
What is the SMILES notation for 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide?
The canonical SMILES for 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide is CC(C)=NNC(=S)Cc1ccccc1.
What is the InChIKey of 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide?
The InChIKey is PFCYHSSVUMZJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-9(2)12-13-11(14)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide?
2-phenyl-N-(propan-2-ylideneamino)ethanethioamide has a molecular weight of 206.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(propan-2-ylideneamino)ethanethioamide is sourced from PubChem (CID 13223398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).