2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one

C7H11N3OS — CID 28915707

IUPAC2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one
SMILESNCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C7H11N3OS/c8-3-1-5-12-7-9-4-2-6(11)10-7/h2,4H,1,3,5,8H2,(H,9,10,11)
InChIKeyWYFKFNNMBBNGPO-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.21
Rot. Bonds4

About 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one

2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 28915707) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID28915707
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one
SMILESNCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C7H11N3OS/c8-3-1-5-12-7-9-4-2-6(11)10-7/h2,4H,1,3,5,8H2,(H,9,10,11)
InChIKeyWYFKFNNMBBNGPO-UHFFFAOYSA-N
XLogP0.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-2-(prop-2-en-1-ylsulfanyl)pyrimidin-4-ol
CID 135530986
6-Amino-2-(ethylthio)-1H-pyrimidin-4-one
CID 135418977
2-(allylsulfanyl)-4(3H)-pyrimidinone
CID 295848
2-(Methylthio)-1H-pyrimidin-4-one
CID 79823
4(1H)-Pyrimidinone, 2-(butylthio)-
CID 534218
6-Amino-2-(propylsulfanyl)-4-pyrimidinol
CID 135403554
2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 51041715
2-hexylsulfanyl-1H-pyrimidin-6-one
CID 15549641
6-Amino-2-(butylthio)pyrimidin-4-ol
CID 135444121
4-Pyrimidinol, 2-(ethylthio)-
CID 249308
2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-4(3H)-pyrimidinone
CID 1477324
Methyl [(4-Hydroxypyrimidin-2-yl)thio]acetate
CID 588040

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one (CID 28915707) is 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one is NCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is WYFKFNNMBBNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c8-3-1-5-12-7-9-4-2-6(11)10-7/h2,4H,1,3,5,8H2,(H,9,10,11).
What are the key properties of 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one?
2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 185.25 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 28915707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).