5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C13H12BrClN2OS2 — CID 106480630

IUPAC5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSc2ccc(Cl)cc2)nc(=S)c1Br
InChIInChI=1S/C13H12BrClN2OS2/c1-18-6-10-12(14)13(19)17-11(16-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H,16,17,19)
InChIKeyGIHCRQFCAFQCAN-UHFFFAOYSA-N
MW391.74 g/mol
LogP4.99
Rot. Bonds5

About 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480630) has the molecular formula C13H12BrClN2OS2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480630
Molecular FormulaC13H12BrClN2OS2
Molecular Weight391.74 g/mol
Exact Mass389.93
IUPAC Name5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CSc2ccc(Cl)cc2)nc(=S)c1Br
InChIInChI=1S/C13H12BrClN2OS2/c1-18-6-10-12(14)13(19)17-11(16-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H,16,17,19)
InChIKeyGIHCRQFCAFQCAN-UHFFFAOYSA-N
XLogP4.99
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480630) is 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CSc2ccc(Cl)cc2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is GIHCRQFCAFQCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2OS2/c1-18-6-10-12(14)13(19)17-11(16-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3,(H,16,17,19).
What are the key properties of 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 391.74 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).