1,1-dimethylurea;1H-pyrimidine-2-thione

C7H12N4OS — CID 70179986

IUPAC1,1-dimethylurea;1H-pyrimidine-2-thione
SMILESCN(C)C(N)=O.S=c1nccc[nH]1
InChIInChI=1S/C4H4N2S.C3H8N2O/c7-4-5-2-1-3-6-4;1-5(2)3(4)6/h1-3H,(H,5,6,7);1-2H3,(H2,4,6)
InChIKeyWGNLQULHNPORAY-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.77
Rot. Bonds

About 1,1-dimethylurea;1H-pyrimidine-2-thione

1,1-dimethylurea;1H-pyrimidine-2-thione (PubChem CID 70179986) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 1,1-dimethylurea;1H-pyrimidine-2-thione.

Molecular Properties

Compound Name1,1-dimethylurea;1H-pyrimidine-2-thione
PubChem CID70179986
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name1,1-dimethylurea;1H-pyrimidine-2-thione
SMILESCN(C)C(N)=O.S=c1nccc[nH]1
InChIInChI=1S/C4H4N2S.C3H8N2O/c7-4-5-2-1-3-6-4;1-5(2)3(4)6/h1-3H,(H,5,6,7);1-2H3,(H2,4,6)
InChIKeyWGNLQULHNPORAY-UHFFFAOYSA-N
XLogP0.77
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylurea;1H-pyrimidine-2-thione?
The IUPAC name of 1,1-dimethylurea;1H-pyrimidine-2-thione (CID 70179986) is 1,1-dimethylurea;1H-pyrimidine-2-thione.
What is the SMILES notation for 1,1-dimethylurea;1H-pyrimidine-2-thione?
The canonical SMILES for 1,1-dimethylurea;1H-pyrimidine-2-thione is CN(C)C(N)=O.S=c1nccc[nH]1.
What is the InChIKey of 1,1-dimethylurea;1H-pyrimidine-2-thione?
The InChIKey is WGNLQULHNPORAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S.C3H8N2O/c7-4-5-2-1-3-6-4;1-5(2)3(4)6/h1-3H,(H,5,6,7);1-2H3,(H2,4,6).
What are the key properties of 1,1-dimethylurea;1H-pyrimidine-2-thione?
1,1-dimethylurea;1H-pyrimidine-2-thione has a molecular weight of 200.27 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylurea;1H-pyrimidine-2-thione is sourced from PubChem (CID 70179986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).