4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

C6H7N3OS — CID 134508217

IUPAC4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(S)N1
InChIInChI=1S/C6H7N3OS/c1-3-4(2-7)5(10)9-6(11)8-3/h6,8,11H,1H3,(H,9,10)
InChIKeyGGVLYMOCBBGBRR-UHFFFAOYSA-N
MW169.21 g/mol
LogP-0.28
Rot. Bonds

About 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile

4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 134508217) has the molecular formula C6H7N3OS and a molecular weight of 169.21 g/mol. Its IUPAC name is 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID134508217
Molecular FormulaC6H7N3OS
Molecular Weight169.21 g/mol
Exact Mass169.03
IUPAC Name4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(S)N1
InChIInChI=1S/C6H7N3OS/c1-3-4(2-7)5(10)9-6(11)8-3/h6,8,11H,1H3,(H,9,10)
InChIKeyGGVLYMOCBBGBRR-UHFFFAOYSA-N
XLogP-0.28
TPSA64.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile (CID 134508217) is 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(=O)NC(S)N1.
What is the InChIKey of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is GGVLYMOCBBGBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3OS/c1-3-4(2-7)5(10)9-6(11)8-3/h6,8,11H,1H3,(H,9,10).
What are the key properties of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile?
4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 169.21 g/mol, XLogP of -0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134508217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).