2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione

C9H6ClN3S — CID 106476348

IUPAC2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(-c2ccc(Cl)cn2)[nH]1
InChIInChI=1S/C9H6ClN3S/c10-6-1-2-7(12-5-6)9-11-4-3-8(14)13-9/h1-5H,(H,11,13,14)
InChIKeySDGUWSFXXOEUDG-UHFFFAOYSA-N
MW223.69 g/mol
LogP2.85
Rot. Bonds1

About 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione

2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione (PubChem CID 106476348) has the molecular formula C9H6ClN3S and a molecular weight of 223.69 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione
PubChem CID106476348
Molecular FormulaC9H6ClN3S
Molecular Weight223.69 g/mol
Exact Mass223.00
IUPAC Name2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(-c2ccc(Cl)cn2)[nH]1
InChIInChI=1S/C9H6ClN3S/c10-6-1-2-7(12-5-6)9-11-4-3-8(14)13-9/h1-5H,(H,11,13,14)
InChIKeySDGUWSFXXOEUDG-UHFFFAOYSA-N
XLogP2.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.69
LogP ≤ 52.85
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

2-(5-chloro-2-pyridinyl)-6-fluoro-1H-benzimidazole
CID 64724542
3-(5-chloro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390160
2-methyl-1H-pyrimidine-6-thione
CID 5371496
5-bromo-2-(5-chloro-2-pyridinyl)-6-fluoro-1H-benzimidazole
CID 79631691
2-(3-methylphenyl)-1H-pyrimidine-6-thione
CID 106476500
CID 89343940
CID 89343940
5-chloro-2-(3,4-dichlorophenyl)pyridine
CID 133088015
5-chloro-2-(2,4,5-trichlorophenyl)pyridine
CID 134629473
2-[(6-sulfanylidene-1H-pyrimidin-2-yl)disulfanyl]-1H-pyrimidine-6-thione
CID 4600808
5-chloro-2-(5-cyclopropyl-1H-pyrazol-4-yl)pyridine
CID 169092540
2-(5-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136992335
5-chloro-2-[2-(1H-imidazol-2-yl)pyrrol-1-yl]pyridine
CID 56707493

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione (CID 106476348) is 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione is S=c1ccnc(-c2ccc(Cl)cn2)[nH]1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione?
The InChIKey is SDGUWSFXXOEUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3S/c10-6-1-2-7(12-5-6)9-11-4-3-8(14)13-9/h1-5H,(H,11,13,14).
What are the key properties of 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione?
2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione has a molecular weight of 223.69 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).