7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione

C7H5BrN2S2 — CID 174691519

IUPAC7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione
SMILESCc1[nH]c(=S)nc2c(Br)csc12
InChIInChI=1S/C7H5BrN2S2/c1-3-6-5(4(8)2-12-6)10-7(11)9-3/h2H,1H3,(H,9,10,11)
InChIKeyMNHGLHHJUCDWCH-UHFFFAOYSA-N
MW261.17 g/mol
LogP3.42
Rot. Bonds

About 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione

7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione (PubChem CID 174691519) has the molecular formula C7H5BrN2S2 and a molecular weight of 261.17 g/mol. Its IUPAC name is 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione
PubChem CID174691519
Molecular FormulaC7H5BrN2S2
Molecular Weight261.17 g/mol
Exact Mass259.91
IUPAC Name7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione
SMILESCc1[nH]c(=S)nc2c(Br)csc12
InChIInChI=1S/C7H5BrN2S2/c1-3-6-5(4(8)2-12-6)10-7(11)9-3/h2H,1H3,(H,9,10,11)
InChIKeyMNHGLHHJUCDWCH-UHFFFAOYSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione?
The IUPAC name of 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione (CID 174691519) is 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione.
What is the SMILES notation for 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione?
The canonical SMILES for 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione is Cc1[nH]c(=S)nc2c(Br)csc12.
What is the InChIKey of 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione?
The InChIKey is MNHGLHHJUCDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S2/c1-3-6-5(4(8)2-12-6)10-7(11)9-3/h2H,1H3,(H,9,10,11).
What are the key properties of 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione?
7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione has a molecular weight of 261.17 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-3H-thieno[3,2-d]pyrimidine-2-thione is sourced from PubChem (CID 174691519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).