3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one

C14H19NOS — CID 117377608

IUPAC3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1ccc(C2CCSCC2)cc1
InChIInChI=1S/C14H19NOS/c15-8-5-14(16)13-3-1-11(2-4-13)12-6-9-17-10-7-12/h1-4,12H,5-10,15H2
InChIKeyAYTGFEDMYQNRPP-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.83
Rot. Bonds4

About 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one

3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one (PubChem CID 117377608) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one
PubChem CID117377608
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1ccc(C2CCSCC2)cc1
InChIInChI=1S/C14H19NOS/c15-8-5-14(16)13-3-1-11(2-4-13)12-6-9-17-10-7-12/h1-4,12H,5-10,15H2
InChIKeyAYTGFEDMYQNRPP-UHFFFAOYSA-N
XLogP2.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one (CID 117377608) is 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one is NCCC(=O)c1ccc(C2CCSCC2)cc1.
What is the InChIKey of 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one?
The InChIKey is AYTGFEDMYQNRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c15-8-5-14(16)13-3-1-11(2-4-13)12-6-9-17-10-7-12/h1-4,12H,5-10,15H2.
What are the key properties of 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one?
3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one has a molecular weight of 249.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(thian-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 117377608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).