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

C17H14N4S — CID 832425

IUPAC4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H14N4S/c1-4-8-14-11(5-1)15-16(18-9-19-17(15)22-14)21-10-20-12-6-2-3-7-13(12)21/h2-3,6-7,9-10H,1,4-5,8H2
InChIKeyRLVIUQSKHZTGPS-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.91
Rot. Bonds1

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

4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 832425) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID832425
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C17H14N4S/c1-4-8-14-11(5-1)15-16(18-9-19-17(15)22-14)21-10-20-12-6-2-3-7-13(12)21/h2-3,6-7,9-10H,1,4-5,8H2
InChIKeyRLVIUQSKHZTGPS-UHFFFAOYSA-N
XLogP3.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 832425) is 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2c(c1)ncn2-c1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RLVIUQSKHZTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-4-8-14-11(5-1)15-16(18-9-19-17(15)22-14)21-10-20-12-6-2-3-7-13(12)21/h2-3,6-7,9-10H,1,4-5,8H2.
What are the key properties of 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 306.39 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 832425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).