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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Related Compounds

2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136913797
2-[3-(tert-butylamino)-2-hydroxypropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136968113
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
2-[(5-aminopyrazin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136980695
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-bromo-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
CID 136931735
2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanimidamide
CID 60876759
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
4-methyl-2-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 137156542
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanimidamide
CID 107780463

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).