5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

C14H23BrN2OS — CID 106480128

IUPAC5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)c(Br)c(C(C)C)[nH]1
InChIInChI=1S/C14H23BrN2OS/c1-6-14(7-2,18-8-3)13-16-11(9(4)5)10(15)12(19)17-13/h9H,6-8H2,1-5H3,(H,16,17,19)
InChIKeyNOVATTARVWSIQD-UHFFFAOYSA-N
MW347.32 g/mol
LogP5.08
Rot. Bonds6

About 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480128) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480128
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(CC)(CC)c1nc(=S)c(Br)c(C(C)C)[nH]1
InChIInChI=1S/C14H23BrN2OS/c1-6-14(7-2,18-8-3)13-16-11(9(4)5)10(15)12(19)17-13/h9H,6-8H2,1-5H3,(H,16,17,19)
InChIKeyNOVATTARVWSIQD-UHFFFAOYSA-N
XLogP5.08
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480222
5-bromo-4-tert-butyl-2-(3-ethoxypentan-3-yl)-1H-pyrimidin-6-one
CID 136963927
5-bromo-2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480116
5-bromo-2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480032
5-bromo-2-(5-bromothiophen-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480237
5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480071
5-bromo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480645
5-bromo-2-(cyclopentylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480009
5-bromo-2-(3-bromo-4-chlorophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480124
5-bromo-2-(4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480007
5-bromo-2-(3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480138
5-bromo-4-chloro-2-(3-ethoxypentan-3-yl)-6-(2-methylpropyl)pyrimidine
CID 116746381

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480128) is 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is CCOC(CC)(CC)c1nc(=S)c(Br)c(C(C)C)[nH]1.
What is the InChIKey of 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is NOVATTARVWSIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-6-14(7-2,18-8-3)13-16-11(9(4)5)10(15)12(19)17-13/h9H,6-8H2,1-5H3,(H,16,17,19).
What are the key properties of 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 347.32 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-ethoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).