4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine

C14H14N4S2 — CID 16663067

IUPAC4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine
SMILESCc1nc(C#Cc2cnc(N3CCSCC3)nc2)cs1
InChIInChI=1S/C14H14N4S2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18/h8-10H,4-7H2,1H3
InChIKeyASBAFZRJJSGDFS-UHFFFAOYSA-N
MW302.43 g/mol
LogP2.19
Rot. Bonds1

About 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine

4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine (PubChem CID 16663067) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine.

Molecular Properties

Compound Name4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine
PubChem CID16663067
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine
SMILESCc1nc(C#Cc2cnc(N3CCSCC3)nc2)cs1
InChIInChI=1S/C14H14N4S2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18/h8-10H,4-7H2,1H3
InChIKeyASBAFZRJJSGDFS-UHFFFAOYSA-N
XLogP2.19
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine?
The IUPAC name of 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine (CID 16663067) is 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine.
What is the SMILES notation for 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine?
The canonical SMILES for 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine is Cc1nc(C#Cc2cnc(N3CCSCC3)nc2)cs1.
What is the InChIKey of 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine?
The InChIKey is ASBAFZRJJSGDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-11-17-13(10-20-11)3-2-12-8-15-14(16-9-12)18-4-6-19-7-5-18/h8-10H,4-7H2,1H3.
What are the key properties of 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine?
4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine has a molecular weight of 302.43 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine is sourced from PubChem (CID 16663067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).