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

C14H14N4S — CID 800327

IUPAC4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nccn1-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C14H14N4S/c1-9-15-6-7-18(9)13-12-10-4-2-3-5-11(10)19-14(12)17-8-16-13/h6-8H,2-5H2,1H3
InChIKeyPIUYWKFSDWVACT-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.06
Rot. Bonds1

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

4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 800327) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID800327
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1nccn1-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C14H14N4S/c1-9-15-6-7-18(9)13-12-10-4-2-3-5-11(10)19-14(12)17-8-16-13/h6-8H,2-5H2,1H3
InChIKeyPIUYWKFSDWVACT-UHFFFAOYSA-N
XLogP3.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 800327) is 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1nccn1-c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PIUYWKFSDWVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-9-15-6-7-18(9)13-12-10-4-2-3-5-11(10)19-14(12)17-8-16-13/h6-8H,2-5H2,1H3.
What are the key properties of 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 270.36 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 800327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).