3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide

C8H12N4S — CID 62269617

IUPAC3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide
SMILES[H]/N=C(\N)CCSc1nccc(C)n1
InChIInChI=1S/C8H12N4S/c1-6-2-4-11-8(12-6)13-5-3-7(9)10/h2,4H,3,5H2,1H3,(H3,9,10)
InChIKeyNDCJWYMXVQYPKZ-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.20
Rot. Bonds4

About 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide

3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide (PubChem CID 62269617) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide
PubChem CID62269617
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide
SMILES[H]/N=C(\N)CCSc1nccc(C)n1
InChIInChI=1S/C8H12N4S/c1-6-2-4-11-8(12-6)13-5-3-7(9)10/h2,4H,3,5H2,1H3,(H3,9,10)
InChIKeyNDCJWYMXVQYPKZ-UHFFFAOYSA-N
XLogP1.20
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide (CID 62269617) is 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide is [H]/N=C(\N)CCSc1nccc(C)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide?
The InChIKey is NDCJWYMXVQYPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-6-2-4-11-8(12-6)13-5-3-7(9)10/h2,4H,3,5H2,1H3,(H3,9,10).
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide?
3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide has a molecular weight of 196.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanylpropanimidamide is sourced from PubChem (CID 62269617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).