S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate

C11H9N3OS — CID 2303322

IUPACS-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate
SMILESCc1ccnc(SC(=O)c2cccnc2)n1
InChIInChI=1S/C11H9N3OS/c1-8-4-6-13-11(14-8)16-10(15)9-3-2-5-12-7-9/h2-7H,1H3
InChIKeyFPDXQQBMKLHTHW-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.11
Rot. Bonds2

About S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate

S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate (PubChem CID 2303322) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate
PubChem CID2303322
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC NameS-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate
SMILESCc1ccnc(SC(=O)c2cccnc2)n1
InChIInChI=1S/C11H9N3OS/c1-8-4-6-13-11(14-8)16-10(15)9-3-2-5-12-7-9/h2-7H,1H3
InChIKeyFPDXQQBMKLHTHW-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

N-(4-methylpyridin-2-yl)-2-(methylsulfanyl)pyridine-3-carboxamide
CID 18106906
4-methyl-N-(2-methylphenyl)-2-(methylthio)pyrimidine-5-carboxamide
CID 20913554
8-methyl-5H-pyrido[3,2-e][1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 848481
1-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2592907
2-(methylthio)-N-pyridin-3-yl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913705
N-(5-Methylpyridin-2-yl)-2-(methylthio)nicotinamide
CID 17408726
N-(6-methylpyridin-2-yl)-2-(methylsulfanyl)pyridine-3-carboxamide
CID 18107225
2-[4-(3-Pyridinylcarbonyl)-1-piperazinyl]pyrimidine
CID 584238
4-(Pyridine-3-carbonyl)pyrimidine
CID 10535520
4,6-Dimethyl-2-(2-pyridin-4-ylethylsulfanyl)pyrimidine
CID 652518
2-chloro-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155632
N-(6-methylpyridin-2-yl)pyridine-3-carboxamide
CID 4185960

Frequently Asked Questions

What is the IUPAC name of S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate?
The IUPAC name of S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate (CID 2303322) is S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate.
What is the SMILES notation for S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate?
The canonical SMILES for S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate is Cc1ccnc(SC(=O)c2cccnc2)n1.
What is the InChIKey of S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate?
The InChIKey is FPDXQQBMKLHTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-8-4-6-13-11(14-8)16-10(15)9-3-2-5-12-7-9/h2-7H,1H3.
What are the key properties of S-(4-methylpyrimidin-2-yl) pyridine-3-carbothioate?
S-(4-methylpyrimidin-2-yl) pyridine-3-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-3-carbothioate is sourced from PubChem (CID 2303322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).