S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate

C11H11NOS — CID 98538894

IUPACS-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate
SMILESC=C/C=C\NC(=O)Sc1ccccc1
InChIInChI=1S/C11H11NOS/c1-2-3-9-12-11(13)14-10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13)/b9-3-
InChIKeyWBOLGJRDTSSVSA-OQFOIZHKSA-N
MW205.28 g/mol
LogP3.19
Rot. Bonds3

About S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate

S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate (PubChem CID 98538894) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate
PubChem CID98538894
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC NameS-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate
SMILESC=C/C=C\NC(=O)Sc1ccccc1
InChIInChI=1S/C11H11NOS/c1-2-3-9-12-11(13)14-10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13)/b9-3-
InChIKeyWBOLGJRDTSSVSA-OQFOIZHKSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate 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 S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
The IUPAC name of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate (CID 98538894) is S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate.
What is the SMILES notation for S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
The canonical SMILES for S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate is C=C/C=C\NC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
The InChIKey is WBOLGJRDTSSVSA-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H11NOS/c1-2-3-9-12-11(13)14-10-7-5-4-6-8-10/h2-9H,1H2,(H,12,13)/b9-3-.
What are the key properties of S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate?
S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate has a molecular weight of 205.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[(1Z)-buta-1,3-dienyl]carbamothioate is sourced from PubChem (CID 98538894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).