N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide

C12H9Cl2N3OS — CID 114074697

IUPACN-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2c(Cl)ncnc2Cl)cc1
InChIInChI=1S/C12H9Cl2N3OS/c1-19-8-4-2-7(3-5-8)12(18)17-9-10(13)15-6-16-11(9)14/h2-6H,1H3,(H,17,18)
InChIKeyDTFCYGDJNISBCL-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.76
Rot. Bonds3

About N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide

N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide (PubChem CID 114074697) has the molecular formula C12H9Cl2N3OS and a molecular weight of 314.20 g/mol. Its IUPAC name is N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide
PubChem CID114074697
Molecular FormulaC12H9Cl2N3OS
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC NameN-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2c(Cl)ncnc2Cl)cc1
InChIInChI=1S/C12H9Cl2N3OS/c1-19-8-4-2-7(3-5-8)12(18)17-9-10(13)15-6-16-11(9)14/h2-6H,1H3,(H,17,18)
InChIKeyDTFCYGDJNISBCL-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
CID 2322667
N-(4,6-dichloropyrimidin-5-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 114074381
3-chloro-N-(4,6-dichloropyrimidin-5-yl)benzamide
CID 114074797
N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-4-methylsulfanylbenzamide
CID 122356325
N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861
N-(5-amino-2-chlorophenyl)-4-methylsulfanylbenzamide
CID 79214714
N-(4-iodophenyl)-4-methylsulfanylbenzamide
CID 8571979
N-(3-amino-4-chlorophenyl)-4-methylsulfanylbenzamide
CID 78984406
2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 60748503
4,5-dichloro-N-(4,6-dichloropyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 114074743
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide (CID 114074697) is N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2c(Cl)ncnc2Cl)cc1.
What is the InChIKey of N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide?
The InChIKey is DTFCYGDJNISBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3OS/c1-19-8-4-2-7(3-5-8)12(18)17-9-10(13)15-6-16-11(9)14/h2-6H,1H3,(H,17,18).
What are the key properties of N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide?
N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide has a molecular weight of 314.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloropyrimidin-5-yl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 114074697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).