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

C13H16N2S — CID 110172539

IUPAC4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCCc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H16N2S/c1-2-5-10-12-9-6-3-4-7-11(9)16-13(12)15-8-14-10/h8H,2-7H2,1H3
InChIKeyWNYINFFOIKPOMZ-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.52
Rot. Bonds2

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

4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 110172539) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID110172539
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCCCc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H16N2S/c1-2-5-10-12-9-6-3-4-7-11(9)16-13(12)15-8-14-10/h8H,2-7H2,1H3
InChIKeyWNYINFFOIKPOMZ-UHFFFAOYSA-N
XLogP3.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-4-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethyl]cyclohexan-1-amine
CID 122607327
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 39772175
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
12-[4-(3,5-dimethylpyrazol-1-yl)butyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 158844915
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9336869
ethyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)azanium chloride
CID 44665848
1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea
CID 863539
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
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257

Frequently Asked Questions

What is the IUPAC name of 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 110172539) is 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CCCc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WNYINFFOIKPOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-5-10-12-9-6-3-4-7-11(9)16-13(12)15-8-14-10/h8H,2-7H2,1H3.
What are the key properties of 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 232.35 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 110172539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).