2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide

C9H14N4OS — CID 135922171

IUPAC2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)C(C)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H14N4OS/c1-5(8(10)11)4-15-9-12-6(2)3-7(14)13-9/h3,5H,4H2,1-2H3,(H3,10,11)(H,12,13,14)
InChIKeyDHGPHZPOOUHTRD-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.74
Rot. Bonds4

About 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide

2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide (PubChem CID 135922171) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide
PubChem CID135922171
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC Name2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide
SMILES[H]/N=C(\N)C(C)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H14N4OS/c1-5(8(10)11)4-15-9-12-6(2)3-7(14)13-9/h3,5H,4H2,1-2H3,(H3,10,11)(H,12,13,14)
InChIKeyDHGPHZPOOUHTRD-UHFFFAOYSA-N
XLogP0.74
TPSA95.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide?
The IUPAC name of 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide (CID 135922171) is 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide.
What is the SMILES notation for 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide?
The canonical SMILES for 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide is [H]/N=C(\N)C(C)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide?
The InChIKey is DHGPHZPOOUHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-5(8(10)11)4-15-9-12-6(2)3-7(14)13-9/h3,5H,4H2,1-2H3,(H3,10,11)(H,12,13,14).
What are the key properties of 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide?
2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide has a molecular weight of 226.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanimidamide is sourced from PubChem (CID 135922171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).