2-sulfanylidene-1H-pyrimidin-4-one

C4H4N2OS — CID 1269845

💊View drug profile → thiouracil
IUPAC2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc[nH]c(=S)[nH]1
InChIInChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKeyZEMGGZBWXRYJHK-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.43
Rot. Bonds

About 2-sulfanylidene-1H-pyrimidin-4-one

2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1269845) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1269845
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc[nH]c(=S)[nH]1
InChIInChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKeyZEMGGZBWXRYJHK-UHFFFAOYSA-N
XLogP0.43
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.43
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

6-Amino-2-thiouracil
CID 1201441
6-amino-1-ethyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3983561
6-amino-1-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 816915
1H,3H-Pyrimidine-4-one-2-thione, 3-methyl-
CID 3036304
1H,3H-Pyrimidine-4-one-2-thione, 1-methyl-
CID 3036305
5-Fluoro-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 10964651
Allylthiouracil
CID 4374655
1-Ethyl-2-thiouracil
CID 13705432
n-Propylthiouracil
CID 53249583
3-Athyl-2-thiouracil
CID 13500342
1-Allyl-2-thiouracil
CID 13153646
1Propylthiouracil
CID 15818192

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1H-pyrimidin-4-one (CID 1269845) is 2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc[nH]c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ZEMGGZBWXRYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8).
What are the key properties of 2-sulfanylidene-1H-pyrimidin-4-one?
2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 128.16 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1269845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).