2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C11H10ClN3S — CID 106476709

IUPAC2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ncccc2Cl)nc(=S)c1C
InChIInChI=1S/C11H10ClN3S/c1-6-7(2)14-10(15-11(6)16)9-8(12)4-3-5-13-9/h3-5H,1-2H3,(H,14,15,16)
InChIKeyBFFJTTURQWGNJK-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.47
Rot. Bonds1

About 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476709) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476709
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(-c2ncccc2Cl)nc(=S)c1C
InChIInChI=1S/C11H10ClN3S/c1-6-7(2)14-10(15-11(6)16)9-8(12)4-3-5-13-9/h3-5H,1-2H3,(H,14,15,16)
InChIKeyBFFJTTURQWGNJK-UHFFFAOYSA-N
XLogP3.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476709) is 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione is Cc1[nH]c(-c2ncccc2Cl)nc(=S)c1C.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is BFFJTTURQWGNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-6-7(2)14-10(15-11(6)16)9-8(12)4-3-5-13-9/h3-5H,1-2H3,(H,14,15,16).
What are the key properties of 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 251.74 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).