5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione

C16H25BrN2OS — CID 106480061

IUPAC5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(Br)c(C(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C16H25BrN2OS/c1-4-20-14(11-8-6-5-7-9-11)15-18-13(10(2)3)12(17)16(21)19-15/h10-11,14H,4-9H2,1-3H3,(H,18,19,21)
InChIKeyNGFODUTWVLGHNS-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.68
Rot. Bonds5

About 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480061) has the molecular formula C16H25BrN2OS and a molecular weight of 373.36 g/mol. Its IUPAC name is 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480061
Molecular FormulaC16H25BrN2OS
Molecular Weight373.36 g/mol
Exact Mass372.09
IUPAC Name5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c(Br)c(C(C)C)[nH]1)C1CCCCC1
InChIInChI=1S/C16H25BrN2OS/c1-4-20-14(11-8-6-5-7-9-11)15-18-13(10(2)3)12(17)16(21)19-15/h10-11,14H,4-9H2,1-3H3,(H,18,19,21)
InChIKeyNGFODUTWVLGHNS-UHFFFAOYSA-N
XLogP5.68
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.68
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-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475516
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106476019
2-[cyclohexyl(ethoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476119
2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476263
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
2-[cyclohexyl(ethoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476883
2-(1-ethoxycyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476999
2-(1-ethoxy-4-methylcyclohexyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477000

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480061) is 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione is CCOC(c1nc(=S)c(Br)c(C(C)C)[nH]1)C1CCCCC1.
What is the InChIKey of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is NGFODUTWVLGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2OS/c1-4-20-14(11-8-6-5-7-9-11)15-18-13(10(2)3)12(17)16(21)19-15/h10-11,14H,4-9H2,1-3H3,(H,18,19,21).
What are the key properties of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 373.36 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).