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

C18H18N2OS — CID 697566

IUPAC4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)cc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C18H18N2OS/c1-11-7-12(2)9-13(8-11)21-17-16-14-5-3-4-6-15(14)22-18(16)20-10-19-17/h7-10H,3-6H2,1-2H3
InChIKeyFFWQDDQHTPTQFF-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.98
Rot. Bonds2

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

4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 697566) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID697566
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)cc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C18H18N2OS/c1-11-7-12(2)9-13(8-11)21-17-16-14-5-3-4-6-15(14)22-18(16)20-10-19-17/h7-10H,3-6H2,1-2H3
InChIKeyFFWQDDQHTPTQFF-UHFFFAOYSA-N
XLogP4.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 697566) is 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cc(C)cc(Oc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is FFWQDDQHTPTQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-11-7-12(2)9-13(8-11)21-17-16-14-5-3-4-6-15(14)22-18(16)20-10-19-17/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 310.42 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 697566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).