2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C13H11Cl2N3O3S — CID 1093512

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11Cl2N3O3S/c14-8-2-1-7(3-9(8)15)5-22-6-11(19)17-10-4-16-13(21)18-12(10)20/h1-4H,5-6H2,(H,17,19)(H2,16,18,20,21)
InChIKeyPRPWDGGRSXHOSP-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.24
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 1093512) has the molecular formula C13H11Cl2N3O3S and a molecular weight of 360.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID1093512
Molecular FormulaC13H11Cl2N3O3S
Molecular Weight360.22 g/mol
Exact Mass358.99
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11Cl2N3O3S/c14-8-2-1-7(3-9(8)15)5-22-6-11(19)17-10-4-16-13(21)18-12(10)20/h1-4H,5-6H2,(H,17,19)(H2,16,18,20,21)
InChIKeyPRPWDGGRSXHOSP-UHFFFAOYSA-N
XLogP2.24
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chlorobenzyl)thio]-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide
CID 1255904
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 24979707
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
CID 24980607
2-[(2,4-dichlorobenzyl)sulfanyl]-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
CID 1925201
2-(benzylthio)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
CID 4196745
(E)-N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 18915202
N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 67567365
5-amino-N-[3-(3,4-dichlorophenyl)propyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 71766954
N-[4-(3,4-dichlorophenyl)butan-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 118574712
N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide
CID 129289592
5-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
CID 166952014
6-[(3,4-dichlorophenyl)methylsulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 1211448

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 1093512) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is PRPWDGGRSXHOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3S/c14-8-2-1-7(3-9(8)15)5-22-6-11(19)17-10-4-16-13(21)18-12(10)20/h1-4H,5-6H2,(H,17,19)(H2,16,18,20,21).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 360.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 1093512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).