5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione

C12H17BrN2S2 — CID 106479326

IUPAC5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCCCS2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S2/c1-2-5-8-10(13)12(16)15-11(14-8)9-6-3-4-7-17-9/h9H,2-7H2,1H3,(H,14,15,16)
InChIKeyDNOHBQMWQFSHTB-UHFFFAOYSA-N
MW333.32 g/mol
LogP4.81
Rot. Bonds3

About 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479326) has the molecular formula C12H17BrN2S2 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479326
Molecular FormulaC12H17BrN2S2
Molecular Weight333.32 g/mol
Exact Mass332.00
IUPAC Name5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(C2CCCCS2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2S2/c1-2-5-8-10(13)12(16)15-11(14-8)9-6-3-4-7-17-9/h9H,2-7H2,1H3,(H,14,15,16)
InChIKeyDNOHBQMWQFSHTB-UHFFFAOYSA-N
XLogP4.81
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.81
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-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475134
6-tert-butyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106475895
6-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476069
6-ethyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476149
5-ethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
CID 106476835
5-ethyl-6-methyl-2-(thian-2-yl)-1H-pyrimidine-4-thione
CID 106476917
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-(3-methyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477094
2-(3-ethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477095
2-(5,6-dimethyl-1,4-dithian-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477213
2-(propylsulfanylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477311

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione (CID 106479326) is 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is CCCc1[nH]c(C2CCCCS2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is DNOHBQMWQFSHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S2/c1-2-5-8-10(13)12(16)15-11(14-8)9-6-3-4-7-17-9/h9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 333.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-propyl-2-(thian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).