N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide

C19H16Cl2N4O2S — CID 53432882

IUPACN-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C=O)N(C)C(=S)Nc1ccccc1
InChIInChI=1S/C19H16Cl2N4O2S/c1-12-18(17(23-27-12)16-14(20)9-6-10-15(16)21)25(11-26)24(2)19(28)22-13-7-4-3-5-8-13/h3-11H,1-2H3,(H,22,28)
InChIKeySLURXYJYKGWODP-UHFFFAOYSA-N
MW435.34 g/mol
LogP5.16
Rot. Bonds5

About N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide

N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide (PubChem CID 53432882) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide.

Molecular Properties

Compound NameN-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide
PubChem CID53432882
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC NameN-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1N(C=O)N(C)C(=S)Nc1ccccc1
InChIInChI=1S/C19H16Cl2N4O2S/c1-12-18(17(23-27-12)16-14(20)9-6-10-15(16)21)25(11-26)24(2)19(28)22-13-7-4-3-5-8-13/h3-11H,1-2H3,(H,22,28)
InChIKeySLURXYJYKGWODP-UHFFFAOYSA-N
XLogP5.16
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide
CID 53432875
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)formamide
CID 53432877
3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,1-dimethylurea
CID 2743036
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CID 53432866
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
3-(2,6-dichlorophenyl)-N'-(4-fluorophenyl)-5-methyl-N-phenyl-1,2-oxazole-4-carboximidamide
CID 627777
N-(4-acetylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118276
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-methylmorpholine-4-carboxamide
CID 2743027
3-(2,6-dichlorophenyl)-5-methyl-N-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxamide
CID 39644444
3-(2-chloro-6-fluorophenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 34546564

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide?
The IUPAC name of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide (CID 53432882) is N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide.
What is the SMILES notation for N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide?
The canonical SMILES for N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide is Cc1onc(-c2c(Cl)cccc2Cl)c1N(C=O)N(C)C(=S)Nc1ccccc1.
What is the InChIKey of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide?
The InChIKey is SLURXYJYKGWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c1-12-18(17(23-27-12)16-14(20)9-6-10-15(16)21)25(11-26)24(2)19(28)22-13-7-4-3-5-8-13/h3-11H,1-2H3,(H,22,28).
What are the key properties of N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide?
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide has a molecular weight of 435.34 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[methyl(phenylcarbamothioyl)amino]formamide is sourced from PubChem (CID 53432882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).