1-butan-2-yl-2-sulfanylidenepyrimidin-4-one

C8H12N2OS — CID 62403608

IUPAC1-butan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-3-6(2)10-5-4-7(11)9-8(10)12/h4-6H,3H2,1-2H3,(H,9,11,12)
InChIKeyBLAOVIBWWWVVBM-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.88
Rot. Bonds2

About 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one

1-butan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403608) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID62403608
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-butan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1ccc(=O)[nH]c1=S
InChIInChI=1S/C8H12N2OS/c1-3-6(2)10-5-4-7(11)9-8(10)12/h4-6H,3H2,1-2H3,(H,9,11,12)
InChIKeyBLAOVIBWWWVVBM-UHFFFAOYSA-N
XLogP1.88
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thiouracil
CID 1269845
6-amino-1-ethyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3983561
1H,3H-Pyrimidine-4-one-2-thione, 3-methyl-
CID 3036304
1H,3H-Pyrimidine-4-one-2-thione, 1-methyl-
CID 3036305
1-Ethyl-2-thiouracil
CID 13705432
n-Propylthiouracil
CID 53249583
1-Allyl-2-thiouracil
CID 13153646
3-Athyl-2-thiouracil
CID 13500342
6-Amino-2,3-dihydro-1-propyl-2-thioxo-4(1H)-pyrimidinone
CID 816920
1Propylthiouracil
CID 15818192
6-Amino-1-prop-2-enyl-2-thioxo-1,3-dihydropyrimidin-4-one
CID 17604064
1-Methallyl-6-amino-2-thiouracil
CID 87472827

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one (CID 62403608) is 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one is CCC(C)n1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BLAOVIBWWWVVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-3-6(2)10-5-4-7(11)9-8(10)12/h4-6H,3H2,1-2H3,(H,9,11,12).
What are the key properties of 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one?
1-butan-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).