S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate

C11H9N3OS — CID 3483490

IUPACS-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate
SMILESCc1ccnc(SC(=O)c2ccccn2)n1
InChIInChI=1S/C11H9N3OS/c1-8-5-7-13-11(14-8)16-10(15)9-4-2-3-6-12-9/h2-7H,1H3
InChIKeyKFQBODGVLAVANI-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.11
Rot. Bonds2

About S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate

S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate (PubChem CID 3483490) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate.

Molecular Properties

Compound NameS-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate
PubChem CID3483490
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC NameS-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate
SMILESCc1ccnc(SC(=O)c2ccccn2)n1
InChIInChI=1S/C11H9N3OS/c1-8-5-7-13-11(14-8)16-10(15)9-4-2-3-6-12-9/h2-7H,1H3
InChIKeyKFQBODGVLAVANI-UHFFFAOYSA-N
XLogP2.11
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 62269247
1-[2-(4-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-one
CID 112677684
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
S-(4,6-dimethylpyrimidin-2-yl) pyrazine-2-carbothioate
CID 4643023
2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 63061556
4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid
CID 63868830
6-(4-methylpyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid
CID 66451570
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
CID 102477805
4-(4-methylpyrimidin-2-yl)sulfanylnaphthalen-1-ol
CID 112596177
europium(3+);pyridine-2-carboxylate
CID 172810679
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471

Frequently Asked Questions

What is the IUPAC name of S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate?
The IUPAC name of S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate (CID 3483490) is S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate.
What is the SMILES notation for S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate?
The canonical SMILES for S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate is Cc1ccnc(SC(=O)c2ccccn2)n1.
What is the InChIKey of S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate?
The InChIKey is KFQBODGVLAVANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-8-5-7-13-11(14-8)16-10(15)9-4-2-3-6-12-9/h2-7H,1H3.
What are the key properties of S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate?
S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate has a molecular weight of 231.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpyrimidin-2-yl) pyridine-2-carbothioate is sourced from PubChem (CID 3483490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).