4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

C15H16N4S — CID 117101640

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(N2CCc3ccccc3C2)c2c([nH]1)CNC2
InChIInChI=1S/C15H16N4S/c20-15-17-13-8-16-7-12(13)14(18-15)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,16H,5-9H2,(H,17,18,20)
InChIKeyNYDGBYYEHUZXES-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.31
Rot. Bonds1

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (PubChem CID 117101640) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
PubChem CID117101640
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(N2CCc3ccccc3C2)c2c([nH]1)CNC2
InChIInChI=1S/C15H16N4S/c20-15-17-13-8-16-7-12(13)14(18-15)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,16H,5-9H2,(H,17,18,20)
InChIKeyNYDGBYYEHUZXES-UHFFFAOYSA-N
XLogP2.31
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidine-2-thione
CID 117101941
4-(2,3-dihydroindol-1-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101634
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 117101984
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2H-triazole-4-carboxylic acid
CID 155250683
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyrimidine-5-carboxylic acid
CID 42669944
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 91960739
2-(6-chloro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 53408781
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-(2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67141169
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-pyridinyl]-phenylmethanone
CID 102546473
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135465153

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (CID 117101640) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is S=c1nc(N2CCc3ccccc3C2)c2c([nH]1)CNC2.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The InChIKey is NYDGBYYEHUZXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c20-15-17-13-8-16-7-12(13)14(18-15)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,16H,5-9H2,(H,17,18,20).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione has a molecular weight of 284.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).