2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C16H16N2S2 — CID 106481775

IUPAC2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCc3ccccc3C2)[nH]c2c1CSC2
InChIInChI=1S/C16H16N2S2/c19-16-13-8-20-9-14(13)17-15(18-16)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12H,5-9H2,(H,17,18,19)
InChIKeyXMHDREMSVKVSDU-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.16
Rot. Bonds1

About 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481775) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481775
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCc3ccccc3C2)[nH]c2c1CSC2
InChIInChI=1S/C16H16N2S2/c19-16-13-8-20-9-14(13)17-15(18-16)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12H,5-9H2,(H,17,18,19)
InChIKeyXMHDREMSVKVSDU-UHFFFAOYSA-N
XLogP4.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrimidine-4-thione
CID 106478316
6-cyclopropyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrimidine-4-thione
CID 106478570
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-benzimidazole
CID 11448029
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83192959
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3H-benzimidazol-5-ol
CID 107126998
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrimidin-6-one
CID 65406952
2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrimidine
CID 68856082
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742288
2-(thiophen-2-ylmethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481614
2-cyclopropyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477402
5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-thiadiazol-3-amine
CID 107127867
4-chloro-6-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidine
CID 65415094

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481775) is 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CCc3ccccc3C2)[nH]c2c1CSC2.
What is the InChIKey of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is XMHDREMSVKVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c19-16-13-8-20-9-14(13)17-15(18-16)12-6-5-10-3-1-2-4-11(10)7-12/h1-4,12H,5-9H2,(H,17,18,19).
What are the key properties of 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 300.45 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydronaphthalen-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).