4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C13H12N4S — CID 796774

IUPAC4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cn(-c2ncnc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C13H12N4S/c1-2-4-10-9(3-1)11-12(17-6-5-14-8-17)15-7-16-13(11)18-10/h5-8H,1-4H2
InChIKeyJPHLSADCHGWUJS-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.76
Rot. Bonds1

About 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 796774) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID796774
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cn(-c2ncnc3sc4c(c23)CCCC4)cn1
InChIInChI=1S/C13H12N4S/c1-2-4-10-9(3-1)11-12(17-6-5-14-8-17)15-7-16-13(11)18-10/h5-8H,1-4H2
InChIKeyJPHLSADCHGWUJS-UHFFFAOYSA-N
XLogP2.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 796774) is 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1cn(-c2ncnc3sc4c(c23)CCCC4)cn1.
What is the InChIKey of 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JPHLSADCHGWUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-4-10-9(3-1)11-12(17-6-5-14-8-17)15-7-16-13(11)18-10/h5-8H,1-4H2.
What are the key properties of 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 256.33 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 796774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).