2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C8H9ClN2S2 — CID 106481628

IUPAC2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(Cl)c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C8H9ClN2S2/c1-4(9)7-10-6-3-13-2-5(6)8(12)11-7/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyAPNOLBSYHFWIPF-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.19
Rot. Bonds1

About 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481628) has the molecular formula C8H9ClN2S2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481628
Molecular FormulaC8H9ClN2S2
Molecular Weight232.76 g/mol
Exact Mass231.99
IUPAC Name2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCC(Cl)c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C8H9ClN2S2/c1-4(9)7-10-6-3-13-2-5(6)8(12)11-7/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyAPNOLBSYHFWIPF-UHFFFAOYSA-N
XLogP3.19
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481628) is 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CC(Cl)c1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is APNOLBSYHFWIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S2/c1-4(9)7-10-6-3-13-2-5(6)8(12)11-7/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 232.76 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).