2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C13H12ClN3O3S — CID 1255904

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSCc1ccccc1Cl)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H12ClN3O3S/c14-9-4-2-1-3-8(9)6-21-7-11(18)16-10-5-15-13(20)17-12(10)19/h1-5H,6-7H2,(H,16,18)(H2,15,17,19,20)
InChIKeyJEJVHHIYMKSMLY-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.59
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 1255904) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID1255904
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSCc1ccccc1Cl)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H12ClN3O3S/c14-9-4-2-1-3-8(9)6-21-7-11(18)16-10-5-15-13(20)17-12(10)19/h1-5H,6-7H2,(H,16,18)(H2,15,17,19,20)
InChIKeyJEJVHHIYMKSMLY-UHFFFAOYSA-N
XLogP1.59
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 1255904) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is O=C(CSCc1ccccc1Cl)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is JEJVHHIYMKSMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-9-4-2-1-3-8(9)6-21-7-11(18)16-10-5-15-13(20)17-12(10)19/h1-5H,6-7H2,(H,16,18)(H2,15,17,19,20).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 325.78 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 1255904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).