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

C16H12F2N2OS — CID 9195981

IUPAC4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1F
InChIInChI=1S/C16H12F2N2OS/c17-11-6-5-9(7-12(11)18)21-15-14-10-3-1-2-4-13(10)22-16(14)20-8-19-15/h5-8H,1-4H2
InChIKeyKGTADYKOOWXVKQ-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.64
Rot. Bonds2

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

4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9195981) has the molecular formula C16H12F2N2OS and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9195981
Molecular FormulaC16H12F2N2OS
Molecular Weight318.35 g/mol
Exact Mass318.06
IUPAC Name4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1F
InChIInChI=1S/C16H12F2N2OS/c17-11-6-5-9(7-12(11)18)21-15-14-10-3-1-2-4-13(10)22-16(14)20-8-19-15/h5-8H,1-4H2
InChIKeyKGTADYKOOWXVKQ-UHFFFAOYSA-N
XLogP4.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110
1-(2,5-difluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 2425945
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)-10H-acridin-9-one
CID 8840597
12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4792598
4-[[12-(3,4-difluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195985
12-[(2,4-dichlorophenyl)methoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4212632
4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
N-(3,4-difluorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetamide
CID 9195035
1-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 84602448

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9195981) is 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Fc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1F.
What is the InChIKey of 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KGTADYKOOWXVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2OS/c17-11-6-5-9(7-12(11)18)21-15-14-10-3-1-2-4-13(10)22-16(14)20-8-19-15/h5-8H,1-4H2.
What are the key properties of 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 318.35 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9195981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).