2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine

C10H9BrN2S2 — CID 62267692

IUPAC2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2cc(Br)cs2)n1
InChIInChI=1S/C10H9BrN2S2/c1-7-2-3-12-10(13-7)15-6-9-4-8(11)5-14-9/h2-5H,6H2,1H3
InChIKeyOOTAYDCRFBIRTQ-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.90
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine

2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine (PubChem CID 62267692) has the molecular formula C10H9BrN2S2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine
PubChem CID62267692
Molecular FormulaC10H9BrN2S2
Molecular Weight301.23 g/mol
Exact Mass299.94
IUPAC Name2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SCc2cc(Br)cs2)n1
InChIInChI=1S/C10H9BrN2S2/c1-7-2-3-12-10(13-7)15-6-9-4-8(11)5-14-9/h2-5H,6H2,1H3
InChIKeyOOTAYDCRFBIRTQ-UHFFFAOYSA-N
XLogP3.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine (CID 62267692) is 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine is Cc1ccnc(SCc2cc(Br)cs2)n1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine?
The InChIKey is OOTAYDCRFBIRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S2/c1-7-2-3-12-10(13-7)15-6-9-4-8(11)5-14-9/h2-5H,6H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine?
2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine has a molecular weight of 301.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylsulfanyl]-4-methylpyrimidine is sourced from PubChem (CID 62267692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).