6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione

C11H9ClN2OS — CID 106518990

IUPAC6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1cc(-c2ccnc(=S)[nH]2)ccc1Cl
InChIInChI=1S/C11H9ClN2OS/c1-15-10-6-7(2-3-8(10)12)9-4-5-13-11(16)14-9/h2-6H,1H3,(H,13,14,16)
InChIKeyJZMTVBDGFJHTKZ-UHFFFAOYSA-N
MW252.73 g/mol
LogP3.47
Rot. Bonds2

About 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione

6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 106518990) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione
PubChem CID106518990
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1cc(-c2ccnc(=S)[nH]2)ccc1Cl
InChIInChI=1S/C11H9ClN2OS/c1-15-10-6-7(2-3-8(10)12)9-4-5-13-11(16)14-9/h2-6H,1H3,(H,13,14,16)
InChIKeyJZMTVBDGFJHTKZ-UHFFFAOYSA-N
XLogP3.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
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 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione (CID 106518990) is 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione is COc1cc(-c2ccnc(=S)[nH]2)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is JZMTVBDGFJHTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c1-15-10-6-7(2-3-8(10)12)9-4-5-13-11(16)14-9/h2-6H,1H3,(H,13,14,16).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione?
6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 252.73 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 106518990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).