5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

C12H15BrN2S3 — CID 106480266

IUPAC5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C12H15BrN2S3/c1-6-10(18-5-4-17-6)11-14-9(7-2-3-7)8(13)12(16)15-11/h6-7,10H,2-5H2,1H3,(H,14,15,16)
InChIKeyNKFRURFXZPAJNA-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.69
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106480266) has the molecular formula C12H15BrN2S3 and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106480266
Molecular FormulaC12H15BrN2S3
Molecular Weight363.37 g/mol
Exact Mass361.96
IUPAC Name5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCCSC1c1nc(=S)c(Br)c(C2CC2)[nH]1
InChIInChI=1S/C12H15BrN2S3/c1-6-10(18-5-4-17-6)11-14-9(7-2-3-7)8(13)12(16)15-11/h6-7,10H,2-5H2,1H3,(H,14,15,16)
InChIKeyNKFRURFXZPAJNA-UHFFFAOYSA-N
XLogP4.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476963
2-(1,4-dithian-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477066
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477972
2-(1,4-dithian-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478075
6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478350
6-cyclopropyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478351
6-cyclopropyl-2-(1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478579
5-bromo-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106478989
5-bromo-2-(1,4-dithian-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479218
5-bromo-2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479245
5-bromo-2-(3-ethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479246

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106480266) is 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCCSC1c1nc(=S)c(Br)c(C2CC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is NKFRURFXZPAJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S3/c1-6-10(18-5-4-17-6)11-14-9(7-2-3-7)8(13)12(16)15-11/h6-7,10H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 363.37 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).