5-phenylthian-3-amine;5-phenylthian-3-one

C22H27NOS2 — CID 159469856

IUPAC5-phenylthian-3-amine;5-phenylthian-3-one
SMILESNC1CSCC(c2ccccc2)C1.O=C1CSCC(c2ccccc2)C1
InChIInChI=1S/C11H15NS.C11H12OS/c2*12-11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8,12H2;1-5,10H,6-8H2
InChIKeyLVQYCJJNISFEDQ-UHFFFAOYSA-N
MW385.60 g/mol
LogP4.71
Rot. Bonds2

About 5-phenylthian-3-amine;5-phenylthian-3-one

5-phenylthian-3-amine;5-phenylthian-3-one (PubChem CID 159469856) has the molecular formula C22H27NOS2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 5-phenylthian-3-amine;5-phenylthian-3-one.

Molecular Properties

Compound Name5-phenylthian-3-amine;5-phenylthian-3-one
PubChem CID159469856
Molecular FormulaC22H27NOS2
Molecular Weight385.60 g/mol
Exact Mass385.15
IUPAC Name5-phenylthian-3-amine;5-phenylthian-3-one
SMILESNC1CSCC(c2ccccc2)C1.O=C1CSCC(c2ccccc2)C1
InChIInChI=1S/C11H15NS.C11H12OS/c2*12-11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8,12H2;1-5,10H,6-8H2
InChIKeyLVQYCJJNISFEDQ-UHFFFAOYSA-N
XLogP4.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-phenylthian-3-amine;5-phenylthian-3-one 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 5-phenylthian-3-amine;5-phenylthian-3-one?
The IUPAC name of 5-phenylthian-3-amine;5-phenylthian-3-one (CID 159469856) is 5-phenylthian-3-amine;5-phenylthian-3-one.
What is the SMILES notation for 5-phenylthian-3-amine;5-phenylthian-3-one?
The canonical SMILES for 5-phenylthian-3-amine;5-phenylthian-3-one is NC1CSCC(c2ccccc2)C1.O=C1CSCC(c2ccccc2)C1.
What is the InChIKey of 5-phenylthian-3-amine;5-phenylthian-3-one?
The InChIKey is LVQYCJJNISFEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.C11H12OS/c2*12-11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8,12H2;1-5,10H,6-8H2.
What are the key properties of 5-phenylthian-3-amine;5-phenylthian-3-one?
5-phenylthian-3-amine;5-phenylthian-3-one has a molecular weight of 385.60 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthian-3-amine;5-phenylthian-3-one is sourced from PubChem (CID 159469856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).