3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

C17H16N2O2S — CID 866239

IUPAC3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-10-6-8-11(9-7-10)19-16(20)14-12-4-2-3-5-13(12)22-15(14)18-17(19)21/h6-9H,2-5H2,1H3,(H,18,21)
InChIKeyZIHVRFNJOYPVRG-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.93
Rot. Bonds1

About 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione

3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 866239) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
PubChem CID866239
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C17H16N2O2S/c1-10-6-8-11(9-7-10)19-16(20)14-12-4-2-3-5-13(12)22-15(14)18-17(19)21/h6-9H,2-5H2,1H3,(H,18,21)
InChIKeyZIHVRFNJOYPVRG-UHFFFAOYSA-N
XLogP2.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione (CID 866239) is 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is Cc1ccc(-n2c(=O)[nH]c3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZIHVRFNJOYPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-10-6-8-11(9-7-10)19-16(20)14-12-4-2-3-5-13(12)22-15(14)18-17(19)21/h6-9H,2-5H2,1H3,(H,18,21).
What are the key properties of 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione?
3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 312.39 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 866239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).