6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione

C13H11N3S — CID 116900596

IUPAC6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione
SMILESCn1cc(-c2ccnc(=S)[nH]2)c2ccccc21
InChIInChI=1S/C13H11N3S/c1-16-8-10(9-4-2-3-5-12(9)16)11-6-7-14-13(17)15-11/h2-8H,1H3,(H,14,15,17)
InChIKeyZTPLBAFHLVLKDD-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.30
Rot. Bonds1

About 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione

6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione (PubChem CID 116900596) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione
PubChem CID116900596
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione
SMILESCn1cc(-c2ccnc(=S)[nH]2)c2ccccc21
InChIInChI=1S/C13H11N3S/c1-16-8-10(9-4-2-3-5-12(9)16)11-6-7-14-13(17)15-11/h2-8H,1H3,(H,14,15,17)
InChIKeyZTPLBAFHLVLKDD-UHFFFAOYSA-N
XLogP3.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-methylindol-3-yl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 146673831
1-methyl-3-[2-(trifluoromethyl)-1H-imidazol-5-yl]indole
CID 116883594
6-(2-methylphenyl)-1H-pyrimidine-2-thione
CID 106514471
5-methylpyrrolo[2,3-c]quinoline
CID 46228107
5-(1-methylindol-3-yl)-1H-imidazole-2-carboxylic acid
CID 116884476
1-methyl-3-(4-methylpyrimidin-2-yl)indole
CID 134862486
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141098979
1-methyl-3-[5-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrol-2-yl]pyrrolo[2,3-b]pyridine
CID 155805321
[2-(1-methylindol-3-yl)-4-pyridinyl]methanamine
CID 115114062
3-(1-methylindol-3-yl)-1,2-oxazole
CID 12938679
2-(1-methylindol-3-yl)phenol
CID 154709769
1-methyl-3-(4-methylphenyl)indole
CID 58931542

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione (CID 116900596) is 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione is Cn1cc(-c2ccnc(=S)[nH]2)c2ccccc21.
What is the InChIKey of 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione?
The InChIKey is ZTPLBAFHLVLKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-16-8-10(9-4-2-3-5-12(9)16)11-6-7-14-13(17)15-11/h2-8H,1H3,(H,14,15,17).
What are the key properties of 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione?
6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione has a molecular weight of 241.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylindol-3-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 116900596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).