6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione

C14H10ClN3OS — CID 2745681

IUPAC6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(=S)[nH]1
InChIInChI=1S/C14H10ClN3OS/c1-8-12(11-6-7-16-14(20)17-11)13(18-19-8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,16,17,20)
InChIKeyCPMAFFSFSCPOIQ-UHFFFAOYSA-N
MW303.77 g/mol
LogP4.42
Rot. Bonds2

About 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione

6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione (PubChem CID 2745681) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione
PubChem CID2745681
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione
SMILESCc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(=S)[nH]1
InChIInChI=1S/C14H10ClN3OS/c1-8-12(11-6-7-16-14(20)17-11)13(18-19-8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,16,17,20)
InChIKeyCPMAFFSFSCPOIQ-UHFFFAOYSA-N
XLogP4.42
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione (CID 2745681) is 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione is Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(=S)[nH]1.
What is the InChIKey of 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione?
The InChIKey is CPMAFFSFSCPOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c1-8-12(11-6-7-16-14(20)17-11)13(18-19-8)9-2-4-10(15)5-3-9/h2-7H,1H3,(H,16,17,20).
What are the key properties of 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione?
6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione has a molecular weight of 303.77 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 2745681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).