6-phenylthieno[2,3-d]pyrimidine-4-thiolate

C12H7N2S2- — CID 7059157

IUPAC6-phenylthieno[2,3-d]pyrimidine-4-thiolate
SMILES[S-]c1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C12H8N2S2/c15-11-9-6-10(8-4-2-1-3-5-8)16-12(9)14-7-13-11/h1-7H,(H,13,14,15)/p-1
InChIKeyODRXIJABAVSNSW-UHFFFAOYSA-M
MW243.34 g/mol
LogP3.26
Rot. Bonds1

About 6-phenylthieno[2,3-d]pyrimidine-4-thiolate

6-phenylthieno[2,3-d]pyrimidine-4-thiolate (PubChem CID 7059157) has the molecular formula C12H7N2S2- and a molecular weight of 243.34 g/mol. Its IUPAC name is 6-phenylthieno[2,3-d]pyrimidine-4-thiolate.

Molecular Properties

Compound Name6-phenylthieno[2,3-d]pyrimidine-4-thiolate
PubChem CID7059157
Molecular FormulaC12H7N2S2-
Molecular Weight243.34 g/mol
Exact Mass243.01
IUPAC Name6-phenylthieno[2,3-d]pyrimidine-4-thiolate
SMILES[S-]c1ncnc2sc(-c3ccccc3)cc12
InChIInChI=1S/C12H8N2S2/c15-11-9-6-10(8-4-2-1-3-5-8)16-12(9)14-7-13-11/h1-7H,(H,13,14,15)/p-1
InChIKeyODRXIJABAVSNSW-UHFFFAOYSA-M
XLogP3.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 58810662
4-ethynyl-6-phenylthieno[2,3-d]pyrimidine
CID 138991656
N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4882445
4-phenoxy-6-phenylthieno[2,3-d]pyrimidine
CID 2408628
4-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
CID 7674132
N-methoxy-N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 9107019
5-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentan-1-ol
CID 60613933
N-(4-fluorophenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635739
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
CID 71583207
4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 16541507
4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 28953931

Frequently Asked Questions

What is the IUPAC name of 6-phenylthieno[2,3-d]pyrimidine-4-thiolate?
The IUPAC name of 6-phenylthieno[2,3-d]pyrimidine-4-thiolate (CID 7059157) is 6-phenylthieno[2,3-d]pyrimidine-4-thiolate.
What is the SMILES notation for 6-phenylthieno[2,3-d]pyrimidine-4-thiolate?
The canonical SMILES for 6-phenylthieno[2,3-d]pyrimidine-4-thiolate is [S-]c1ncnc2sc(-c3ccccc3)cc12.
What is the InChIKey of 6-phenylthieno[2,3-d]pyrimidine-4-thiolate?
The InChIKey is ODRXIJABAVSNSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N2S2/c15-11-9-6-10(8-4-2-1-3-5-8)16-12(9)14-7-13-11/h1-7H,(H,13,14,15)/p-1.
What are the key properties of 6-phenylthieno[2,3-d]pyrimidine-4-thiolate?
6-phenylthieno[2,3-d]pyrimidine-4-thiolate has a molecular weight of 243.34 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylthieno[2,3-d]pyrimidine-4-thiolate is sourced from PubChem (CID 7059157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).