4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine

C12H15BrN2S2 — CID 82027844

IUPAC4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCCCBr)c2c(C)c(C)sc2n1
InChIInChI=1S/C12H15BrN2S2/c1-7-8(2)17-12-10(7)11(14-9(3)15-12)16-6-4-5-13/h4-6H2,1-3H3
InChIKeyHLFKKISAKMAUHP-UHFFFAOYSA-N
MW331.30 g/mol
LogP4.49
Rot. Bonds4

About 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine

4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine (PubChem CID 82027844) has the molecular formula C12H15BrN2S2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine
PubChem CID82027844
Molecular FormulaC12H15BrN2S2
Molecular Weight331.30 g/mol
Exact Mass329.99
IUPAC Name4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine
SMILESCc1nc(SCCCBr)c2c(C)c(C)sc2n1
InChIInChI=1S/C12H15BrN2S2/c1-7-8(2)17-12-10(7)11(14-9(3)15-12)16-6-4-5-13/h4-6H2,1-3H3
InChIKeyHLFKKISAKMAUHP-UHFFFAOYSA-N
XLogP4.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51300576
4-[(3-bromophenyl)methylsulfanyl]-2,5,6-trimethylthieno[2,3-d]pyrimidine
CID 7362769
N'-acetyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetohydrazide
CID 7680254
(2S)-2-methyl-3-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanenitrile
CID 8952049
N-[(2S)-3-methylbutan-2-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680321
propan-2-yl 2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 858933
1-phenyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanol
CID 42887380
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435403
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435406
N-[(1S,2S)-2-methylcyclohexyl]-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680409
N-cycloheptyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822106
N-pentan-3-yl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7680393

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine (CID 82027844) is 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine is Cc1nc(SCCCBr)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine?
The InChIKey is HLFKKISAKMAUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S2/c1-7-8(2)17-12-10(7)11(14-9(3)15-12)16-6-4-5-13/h4-6H2,1-3H3.
What are the key properties of 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine?
4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine has a molecular weight of 331.30 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropylsulfanyl)-2,5,6-trimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 82027844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).