4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione

C11H11N3S — CID 82079026

IUPAC4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1cccc(-c2cc(N)nc(=S)[nH]2)c1
InChIInChI=1S/C11H11N3S/c1-7-3-2-4-8(5-7)9-6-10(12)14-11(15)13-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyNQIYJSKXPSATFL-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.70
Rot. Bonds1

About 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione

4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione (PubChem CID 82079026) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione
PubChem CID82079026
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1cccc(-c2cc(N)nc(=S)[nH]2)c1
InChIInChI=1S/C11H11N3S/c1-7-3-2-4-8(5-7)9-6-10(12)14-11(15)13-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyNQIYJSKXPSATFL-UHFFFAOYSA-N
XLogP2.70
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515355
5-(3-methylphenyl)-1H-imidazol-2-amine
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4,6-bis(3-methylphenyl)pyrimidin-2-amine
CID 75360131
6-amino-2-(3-methylphenyl)pyrimidine-4-carbonitrile
CID 116862707
5-bromo-2-(3-methylphenyl)-1H-indole
CID 131887155
2-bromo-5-(3-methylphenyl)-1H-imidazole
CID 105498727
5-(3-methylphenyl)-2,3-diphenyl-1H-pyrrole
CID 102369143
2-chloro-5-(3-methylphenyl)-1H-imidazole
CID 105446615
2-(3-methylphenyl)-1H-benzimidazol-4-amine
CID 63691360
2-(3-methylphenyl)-1H-pyrimidine-6-thione
CID 106476500
5,6-dimethyl-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270176
8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
CID 155704867

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione (CID 82079026) is 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione is Cc1cccc(-c2cc(N)nc(=S)[nH]2)c1.
What is the InChIKey of 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is NQIYJSKXPSATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-7-3-2-4-8(5-7)9-6-10(12)14-11(15)13-9/h2-6H,1H3,(H3,12,13,14,15).
What are the key properties of 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione?
4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione has a molecular weight of 217.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-methylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 82079026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).