6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione

C17H14N2S — CID 106478535

IUPAC6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(-c2cccc3ccccc23)n1
InChIInChI=1S/C17H14N2S/c20-16-10-15(12-8-9-12)18-17(19-16)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,12H,8-9H2,(H,18,19,20)
InChIKeyXFKGAJRTVOWBLD-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.84
Rot. Bonds2

About 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione

6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione (PubChem CID 106478535) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
PubChem CID106478535
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(-c2cccc3ccccc23)n1
InChIInChI=1S/C17H14N2S/c20-16-10-15(12-8-9-12)18-17(19-16)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,12H,8-9H2,(H,18,19,20)
InChIKeyXFKGAJRTVOWBLD-UHFFFAOYSA-N
XLogP4.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
CID 106478421
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106478585
6-cyclopropyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696572
2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478384
2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481904
6-cyclopentyl-2-(3-ethyl-4-pyridinyl)-1H-pyrimidine-4-thione
CID 106481860
6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478452
2-(5-bromo-2-pyridinyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478379
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
6-cyclopropyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrimidine-4-thione
CID 106478570
6-cyclopentyl-2-(3,5-dimethyl-2-pyridinyl)-1H-pyrimidine-4-thione
CID 106481815
4-chloro-6-cyclopropyl-2-naphthalen-1-ylpyrimidine
CID 63354926

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione (CID 106478535) is 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(-c2cccc3ccccc23)n1.
What is the InChIKey of 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione?
The InChIKey is XFKGAJRTVOWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c20-16-10-15(12-8-9-12)18-17(19-16)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,12H,8-9H2,(H,18,19,20).
What are the key properties of 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione?
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione has a molecular weight of 278.38 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).