5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C7H11N3OS — CID 12059298

IUPAC5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCN(C)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H11N3OS/c1-10(2)4-5-3-8-7(12)9-6(5)11/h3H,4H2,1-2H3,(H2,8,9,11,12)
InChIKeyQKOFOZFTGASVBZ-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.49
Rot. Bonds2

About 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 12059298) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID12059298
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCN(C)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H11N3OS/c1-10(2)4-5-3-8-7(12)9-6(5)11/h3H,4H2,1-2H3,(H2,8,9,11,12)
InChIKeyQKOFOZFTGASVBZ-UHFFFAOYSA-N
XLogP0.49
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Thiothymine
CID 720471
5-Ethyl-2-thiouracil
CID 3002042
5-[(dimethylamino)methyl]-1H-pyrimidine-2,4-dione
CID 408478
4(1H)-Pyrimidinone, 2,3-dihydro-5-(1-piperidinylmethyl)-2-thioxo-
CID 3034490
4(1H)-Pyrimidinone, 2,3-dihydro-5-((diethylamino)methyl)-2-thioxo-
CID 3034601
AC1NT09P
CID 5373490
3-Methyl-2-thiothymin
CID 10678476
4-Hydroxy-2-sulfanylpyrimidine-5-carboxamide
CID 12121065
1-Methyl-2-thiothymin
CID 18736568
1,2,3,6-Tetrahydropyrimidine-5-carboxamide
CID 69070947
2-Thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 129766687
1,3-Dimethyl-2-thiothymin
CID 129890405

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 12059298) is 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CN(C)Cc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QKOFOZFTGASVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-10(2)4-5-3-8-7(12)9-6(5)11/h3H,4H2,1-2H3,(H2,8,9,11,12).
What are the key properties of 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 185.25 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 12059298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).