6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione

C12H16N2OS — CID 106478492

IUPAC6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CCCOC2)n1
InChIInChI=1S/C12H16N2OS/c16-11-6-10(8-3-4-8)13-12(14-11)9-2-1-5-15-7-9/h6,8-9H,1-5,7H2,(H,13,14,16)
InChIKeyKEBPYGUUCYHPCM-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.91
Rot. Bonds2

About 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione

6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106478492) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106478492
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(C2CCCOC2)n1
InChIInChI=1S/C12H16N2OS/c16-11-6-10(8-3-4-8)13-12(14-11)9-2-1-5-15-7-9/h6,8-9H,1-5,7H2,(H,13,14,16)
InChIKeyKEBPYGUUCYHPCM-UHFFFAOYSA-N
XLogP2.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.91
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

2-(oxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475198
2-(oxan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475199
2-(oxolan-3-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475299
2-(oxan-4-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475451
2-(oxan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475452
2-(oxolan-3-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475550
6-methyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106475706
6-tert-butyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106475960
6-ethyl-2-(oxan-4-yl)-1H-pyrimidine-4-thione
CID 106476203
6-ethyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106476204
6-ethyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106476297
5-ethyl-6-methyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione
CID 106476978

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione (CID 106478492) is 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(C2CCCOC2)n1.
What is the InChIKey of 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is KEBPYGUUCYHPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c16-11-6-10(8-3-4-8)13-12(14-11)9-2-1-5-15-7-9/h6,8-9H,1-5,7H2,(H,13,14,16).
What are the key properties of 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 236.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(oxan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).