6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione

C8H11N3S — CID 119088414

IUPAC6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione
SMILESCC(C)/N=C/c1ccnc(=S)[nH]1
InChIInChI=1S/C8H11N3S/c1-6(2)10-5-7-3-4-9-8(12)11-7/h3-6H,1-2H3,(H,9,11,12)/b10-5+
InChIKeyOITGMHUZXWJAFZ-BJMVGYQFSA-N
MW181.26 g/mol
LogP1.97
Rot. Bonds2

About 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione

6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione (PubChem CID 119088414) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione
PubChem CID119088414
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione
SMILESCC(C)/N=C/c1ccnc(=S)[nH]1
InChIInChI=1S/C8H11N3S/c1-6(2)10-5-7-3-4-9-8(12)11-7/h3-6H,1-2H3,(H,9,11,12)/b10-5+
InChIKeyOITGMHUZXWJAFZ-BJMVGYQFSA-N
XLogP1.97
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione (CID 119088414) is 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione is CC(C)/N=C/c1ccnc(=S)[nH]1.
What is the InChIKey of 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione?
The InChIKey is OITGMHUZXWJAFZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H11N3S/c1-6(2)10-5-7-3-4-9-8(12)11-7/h3-6H,1-2H3,(H,9,11,12)/b10-5+.
What are the key properties of 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione?
6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione has a molecular weight of 181.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(propan-2-yliminomethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 119088414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).