2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine

C12H15BrN2OS — CID 8875364

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESBrc1cccc(OCCSC2=NCCCN2)c1
InChIInChI=1S/C12H15BrN2OS/c13-10-3-1-4-11(9-10)16-7-8-17-12-14-5-2-6-15-12/h1,3-4,9H,2,5-8H2,(H,14,15)
InChIKeyTUBIZFRHWWGRFJ-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.91
Rot. Bonds4

About 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine

2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 8875364) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID8875364
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESBrc1cccc(OCCSC2=NCCCN2)c1
InChIInChI=1S/C12H15BrN2OS/c13-10-3-1-4-11(9-10)16-7-8-17-12-14-5-2-6-15-12/h1,3-4,9H,2,5-8H2,(H,14,15)
InChIKeyTUBIZFRHWWGRFJ-UHFFFAOYSA-N
XLogP2.91
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole
CID 55486412
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 60626196
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761364
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
2-[3-[(3-bromophenoxy)methyl]phenyl]-4,5-dihydro-1H-imidazole
CID 82240383
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178
5-[2-(3-methoxyphenoxy)ethylsulfanyl]-3,4-dihydro-2H-pyrrole
CID 30470588
6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17413966

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 8875364) is 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine is Brc1cccc(OCCSC2=NCCCN2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is TUBIZFRHWWGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-10-3-1-4-11(9-10)16-7-8-17-12-14-5-2-6-15-12/h1,3-4,9H,2,5-8H2,(H,14,15).
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 315.24 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 8875364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).