2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H19N3OS2 — CID 136852752

IUPAC2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCSCCCCCNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H19N3OS2/c1-18-7-4-2-3-6-14-9-11-15-10-5-8-19-12(10)13(17)16-11/h5,8,14H,2-4,6-7,9H2,1H3,(H,15,16,17)
InChIKeyNTAHBPACIOBXCY-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.61
Rot. Bonds8

About 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136852752) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136852752
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCSCCCCCNCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C13H19N3OS2/c1-18-7-4-2-3-6-14-9-11-15-10-5-8-19-12(10)13(17)16-11/h5,8,14H,2-4,6-7,9H2,1H3,(H,15,16,17)
InChIKeyNTAHBPACIOBXCY-UHFFFAOYSA-N
XLogP2.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136852752) is 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CSCCCCCNCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NTAHBPACIOBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-18-7-4-2-3-6-14-9-11-15-10-5-8-19-12(10)13(17)16-11/h5,8,14H,2-4,6-7,9H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 297.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136852752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).