5-chloro-6-ethyl-1H-pyrimidine-4-thione

C6H7ClN2S — CID 11041221

IUPAC5-chloro-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]cnc(=S)c1Cl
InChIInChI=1S/C6H7ClN2S/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
InChIKeyQNKNPOXFWANQLQ-UHFFFAOYSA-N
MW174.66 g/mol
LogP2.35
Rot. Bonds1

About 5-chloro-6-ethyl-1H-pyrimidine-4-thione

5-chloro-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 11041221) has the molecular formula C6H7ClN2S and a molecular weight of 174.66 g/mol. Its IUPAC name is 5-chloro-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-chloro-6-ethyl-1H-pyrimidine-4-thione
PubChem CID11041221
Molecular FormulaC6H7ClN2S
Molecular Weight174.66 g/mol
Exact Mass174.00
IUPAC Name5-chloro-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]cnc(=S)c1Cl
InChIInChI=1S/C6H7ClN2S/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
InChIKeyQNKNPOXFWANQLQ-UHFFFAOYSA-N
XLogP2.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.66
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Ethyl-5-fluoro-3,4-dihydropyrimidine-4-thione
CID 25197221
5-chloro-6-methyl-1H-pyrimidine-4-thione
CID 11062685
5-chloro-6-propan-2-yl-1H-pyrimidine-4-thione
CID 18700285
6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 94076922
5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479847

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-chloro-6-ethyl-1H-pyrimidine-4-thione (CID 11041221) is 5-chloro-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-chloro-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-chloro-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]cnc(=S)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is QNKNPOXFWANQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2S/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10).
What are the key properties of 5-chloro-6-ethyl-1H-pyrimidine-4-thione?
5-chloro-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 174.66 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 11041221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).