1-propyl-5-(thian-4-ylamino)pyridin-2-one

C13H20N2OS — CID 54863770

IUPAC1-propyl-5-(thian-4-ylamino)pyridin-2-one
SMILESCCCn1cc(NC2CCSCC2)ccc1=O
InChIInChI=1S/C13H20N2OS/c1-2-7-15-10-12(3-4-13(15)16)14-11-5-8-17-9-6-11/h3-4,10-11,14H,2,5-9H2,1H3
InChIKeyGEMZZGCWEDMGMQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.57
Rot. Bonds4

About 1-propyl-5-(thian-4-ylamino)pyridin-2-one

1-propyl-5-(thian-4-ylamino)pyridin-2-one (PubChem CID 54863770) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-propyl-5-(thian-4-ylamino)pyridin-2-one.

Molecular Properties

Compound Name1-propyl-5-(thian-4-ylamino)pyridin-2-one
PubChem CID54863770
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-propyl-5-(thian-4-ylamino)pyridin-2-one
SMILESCCCn1cc(NC2CCSCC2)ccc1=O
InChIInChI=1S/C13H20N2OS/c1-2-7-15-10-12(3-4-13(15)16)14-11-5-8-17-9-6-11/h3-4,10-11,14H,2,5-9H2,1H3
InChIKeyGEMZZGCWEDMGMQ-UHFFFAOYSA-N
XLogP2.57
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-5-(thian-4-ylamino)pyridin-2-one?
The IUPAC name of 1-propyl-5-(thian-4-ylamino)pyridin-2-one (CID 54863770) is 1-propyl-5-(thian-4-ylamino)pyridin-2-one.
What is the SMILES notation for 1-propyl-5-(thian-4-ylamino)pyridin-2-one?
The canonical SMILES for 1-propyl-5-(thian-4-ylamino)pyridin-2-one is CCCn1cc(NC2CCSCC2)ccc1=O.
What is the InChIKey of 1-propyl-5-(thian-4-ylamino)pyridin-2-one?
The InChIKey is GEMZZGCWEDMGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-7-15-10-12(3-4-13(15)16)14-11-5-8-17-9-6-11/h3-4,10-11,14H,2,5-9H2,1H3.
What are the key properties of 1-propyl-5-(thian-4-ylamino)pyridin-2-one?
1-propyl-5-(thian-4-ylamino)pyridin-2-one has a molecular weight of 252.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5-(thian-4-ylamino)pyridin-2-one is sourced from PubChem (CID 54863770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).