6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H12N2OS — CID 737911

IUPAC6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
InChIKeyCRAATBUZPWCJAK-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.73
Rot. Bonds

About 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one

6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 737911) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID737911
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
InChIKeyCRAATBUZPWCJAK-UHFFFAOYSA-N
XLogP1.73
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Propylthiouracil
CID 657298
5-Ethyl-6-methyl-2-thiouracil
CID 1540617
6-Ethyl-4-hydroxy-2-mercaptopyrimidine
CID 2730572
Uracil, 5-allyl-6-methyl-2-thio-
CID 697213
6-Tert-butylpyrimidine-2,4-diol
CID 817312
Uracil, 6-cyclopropyl-2-thio-
CID 3036432
6-Isopropyl-2-mercaptopyrimidin-4-OL
CID 3034510
6-pentyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 3278847
2-Mercapto-5-methyl-6-propylpyrimidin-4-ol
CID 2730618
6-Butyl-2-thiouracil
CID 11513878
6-Ethyl-5-methyl-2-thiouracil
CID 21484606
6-Isobutyl-2-thiouracil
CID 73893739

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 737911) is 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one is CC(C)(C)c1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CRAATBUZPWCJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12).
What are the key properties of 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 737911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).