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

C11H12N2OS — CID 717679

IUPAC4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C11H12N2OS/c1-14-10-9-7-4-2-3-5-8(7)15-11(9)13-6-12-10/h6H,2-5H2,1H3
InChIKeyAPMNRWQWJSNFBB-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.58
Rot. Bonds1

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

4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 717679) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID717679
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C11H12N2OS/c1-14-10-9-7-4-2-3-5-8(7)15-11(9)13-6-12-10/h6H,2-5H2,1H3
InChIKeyAPMNRWQWJSNFBB-UHFFFAOYSA-N
XLogP2.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
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
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 4998623
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 717679) is 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is APMNRWQWJSNFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-14-10-9-7-4-2-3-5-8(7)15-11(9)13-6-12-10/h6H,2-5H2,1H3.
What are the key properties of 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 220.30 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 717679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).