4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

C8H11N3OS — CID 135412468

IUPAC4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(C)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c1-5(2)4-13-8-10-6(9)3-7(12)11-8/h3H,1,4H2,2H3,(H3,9,10,11,12)
InChIKeyTYMIWXSTBSUNGN-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.02
Rot. Bonds3

About 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one

4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135412468) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135412468
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
SMILESC=C(C)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C8H11N3OS/c1-5(2)4-13-8-10-6(9)3-7(12)11-8/h3H,1,4H2,2H3,(H3,9,10,11,12)
InChIKeyTYMIWXSTBSUNGN-UHFFFAOYSA-N
XLogP1.02
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(Pentylsulfanyl)pyrimidine-4,6-diol
CID 660705
2-(butan-2-ylsulfanyl)-6-hydroxypyrimidin-4(3H)-one
CID 2842590
6-Amino-2-(heptylsulfanyl)pyrimidin-4-ol
CID 135412290
4(1H)-Pyrimidinone, 2-(butylthio)-
CID 534218
6-Amino-2-(propylsulfanyl)-4-pyrimidinol
CID 135403554
4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-1H-pyrimidin-6-one
CID 135498205
2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 51041715
2-ethylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 256230
2-(Hexylthio)-6-methylpyrimidin-4(1H)-one
CID 135412234
4-Pyrimidinol, 2-(ethylthio)-6-methyl-
CID 135408761

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one (CID 135412468) is 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is C=C(C)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is TYMIWXSTBSUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-5(2)4-13-8-10-6(9)3-7(12)11-8/h3H,1,4H2,2H3,(H3,9,10,11,12).
What are the key properties of 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one?
4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 197.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylprop-2-enylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135412468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).