2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C13H15N3OS — CID 112678587

IUPAC2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCC(N)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H15N3OS/c1-2-10(14)9-5-3-4-6-11(9)18-13-15-8-7-12(17)16-13/h3-8,10H,2,14H2,1H3,(H,15,16,17)
InChIKeyINFZQOSWJZMDGC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.33
Rot. Bonds4

About 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 112678587) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID112678587
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCC(N)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H15N3OS/c1-2-10(14)9-5-3-4-6-11(9)18-13-15-8-7-12(17)16-13/h3-8,10H,2,14H2,1H3,(H,15,16,17)
InChIKeyINFZQOSWJZMDGC-UHFFFAOYSA-N
XLogP2.33
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 103960747
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
2-[[6-[(1R)-1-aminopropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 113355228
1-[2-(1,3-oxazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 106923086
1-[2-(1,3-thiazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 112678632
2-(2-amino-2-naphthalen-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 64610927
1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-amine
CID 112678650
1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 104603281
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-1-amine
CID 113431757
2-[2-amino-1-(2-chlorophenyl)propyl]sulfanyl-1H-pyrimidin-6-one
CID 55022675
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 103959569

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 112678587) is 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one is CCC(N)c1ccccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is INFZQOSWJZMDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-10(14)9-5-3-4-6-11(9)18-13-15-8-7-12(17)16-13/h3-8,10H,2,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 261.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 112678587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).