sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate

C12H14Cl3N4NaS2 — CID 157298287

IUPACsodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate
SMILESCSc1cc(C)nc(Cl)n1.C[S-].Cc1cc(Cl)nc(Cl)n1.[Na+]
InChIInChI=1S/C6H7ClN2S.C5H4Cl2N2.CH4S.Na/c1-4-3-5(10-2)9-6(7)8-4;1-3-2-4(6)9-5(7)8-3;1-2;/h3H,1-2H3;2H,1H3;2H,1H3;/q;;;+1/p-1
InChIKeyBBPBWVRZUZYWLF-UHFFFAOYSA-M
MW407.76 g/mol
LogP1.42
Rot. Bonds1

About sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate

sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate (PubChem CID 157298287) has the molecular formula C12H14Cl3N4NaS2 and a molecular weight of 407.76 g/mol. Its IUPAC name is sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate.

Molecular Properties

Compound Namesodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate
PubChem CID157298287
Molecular FormulaC12H14Cl3N4NaS2
Molecular Weight407.76 g/mol
Exact Mass405.96
IUPAC Namesodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate
SMILESCSc1cc(C)nc(Cl)n1.C[S-].Cc1cc(Cl)nc(Cl)n1.[Na+]
InChIInChI=1S/C6H7ClN2S.C5H4Cl2N2.CH4S.Na/c1-4-3-5(10-2)9-6(7)8-4;1-3-2-4(6)9-5(7)8-3;1-2;/h3H,1-2H3;2H,1H3;2H,1H3;/q;;;+1/p-1
InChIKeyBBPBWVRZUZYWLF-UHFFFAOYSA-M
XLogP1.42
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate?
The IUPAC name of sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate (CID 157298287) is sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate.
What is the SMILES notation for sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate?
The canonical SMILES for sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate is CSc1cc(C)nc(Cl)n1.C[S-].Cc1cc(Cl)nc(Cl)n1.[Na+].
What is the InChIKey of sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate?
The InChIKey is BBPBWVRZUZYWLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7ClN2S.C5H4Cl2N2.CH4S.Na/c1-4-3-5(10-2)9-6(7)8-4;1-3-2-4(6)9-5(7)8-3;1-2;/h3H,1-2H3;2H,1H3;2H,1H3;/q;;;+1/p-1.
What are the key properties of sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate?
sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate has a molecular weight of 407.76 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;methanethiolate is sourced from PubChem (CID 157298287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).