5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione

C14H19BrN2OS — CID 106480297

IUPAC5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(Br)c(C3CC3)[nH]2)CCCCC1
InChIInChI=1S/C14H19BrN2OS/c1-18-14(7-3-2-4-8-14)13-16-11(9-5-6-9)10(15)12(19)17-13/h9H,2-8H2,1H3,(H,16,17,19)
InChIKeyOVDHPGOEFCSNEP-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.58
Rot. Bonds3

About 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione (PubChem CID 106480297) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione
PubChem CID106480297
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c(Br)c(C3CC3)[nH]2)CCCCC1
InChIInChI=1S/C14H19BrN2OS/c1-18-14(7-3-2-4-8-14)13-16-11(9-5-6-9)10(15)12(19)17-13/h9H,2-8H2,1H3,(H,16,17,19)
InChIKeyOVDHPGOEFCSNEP-UHFFFAOYSA-N
XLogP4.58
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.58
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

5-bromo-2-(1-methoxycyclobutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479113
6-cyclopentyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106481818
2-(1-methoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475343
5-bromo-2-(1-methoxycyclopentyl)-4-methyl-1H-pyrimidin-6-one
CID 136773826
5-bromo-6-cyclopentyl-2-methyl-1H-pyrimidine-4-thione
CID 106482041
5-bromo-2-(1-methoxycyclohexyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136964025
5-bromo-2-(1-methoxycyclohexyl)-4-propyl-1H-pyrimidin-6-one
CID 136963886
2-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
4-cyclopentyl-2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 136964163
2-(1-methoxy-3-methylcyclohexyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476786
5-bromo-2-(1-methoxycyclopentyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136951896
5-bromo-4-hydroxy-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 116705746

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione (CID 106480297) is 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione is COC1(c2nc(=S)c(Br)c(C3CC3)[nH]2)CCCCC1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione?
The InChIKey is OVDHPGOEFCSNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-18-14(7-3-2-4-8-14)13-16-11(9-5-6-9)10(15)12(19)17-13/h9H,2-8H2,1H3,(H,16,17,19).
What are the key properties of 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione has a molecular weight of 343.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).