2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid

C8H9Cl2N3O2S — CID 174191937

IUPAC2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid
SMILESCSc1nc(Cl)c(CCNC(=O)O)c(Cl)n1
InChIInChI=1S/C8H9Cl2N3O2S/c1-16-7-12-5(9)4(6(10)13-7)2-3-11-8(14)15/h11H,2-3H2,1H3,(H,14,15)
InChIKeyGCENTTFAFQAIHO-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.32
Rot. Bonds4

About 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid

2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid (PubChem CID 174191937) has the molecular formula C8H9Cl2N3O2S and a molecular weight of 282.15 g/mol. Its IUPAC name is 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid
PubChem CID174191937
Molecular FormulaC8H9Cl2N3O2S
Molecular Weight282.15 g/mol
Exact Mass280.98
IUPAC Name2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid
SMILESCSc1nc(Cl)c(CCNC(=O)O)c(Cl)n1
InChIInChI=1S/C8H9Cl2N3O2S/c1-16-7-12-5(9)4(6(10)13-7)2-3-11-8(14)15/h11H,2-3H2,1H3,(H,14,15)
InChIKeyGCENTTFAFQAIHO-UHFFFAOYSA-N
XLogP2.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid?
The IUPAC name of 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid (CID 174191937) is 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid?
The canonical SMILES for 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid is CSc1nc(Cl)c(CCNC(=O)O)c(Cl)n1.
What is the InChIKey of 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid?
The InChIKey is GCENTTFAFQAIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O2S/c1-16-7-12-5(9)4(6(10)13-7)2-3-11-8(14)15/h11H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid?
2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid has a molecular weight of 282.15 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethylcarbamic acid is sourced from PubChem (CID 174191937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).