2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide

C21H18Cl2N2O3S — CID 54860411

IUPAC2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18Cl2N2O3S/c1-13-10-16(23)6-8-18(13)27-12-20(26)25-21(29)24-11-17-7-9-19(28-17)14-2-4-15(22)5-3-14/h2-10H,11-12H2,1H3,(H2,24,25,26,29)
InChIKeyGJJVIHMFCBCCAC-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide

2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide (PubChem CID 54860411) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
PubChem CID54860411
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H18Cl2N2O3S/c1-13-10-16(23)6-8-18(13)27-12-20(26)25-21(29)24-11-17-7-9-19(28-17)14-2-4-15(22)5-3-14/h2-10H,11-12H2,1H3,(H2,24,25,26,29)
InChIKeyGJJVIHMFCBCCAC-UHFFFAOYSA-N
XLogP5.13
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17335241
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 54860378
2-(4-chloro-3,5-dimethylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 54859110
2-(4-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 9204148
2-(2-acetyl-4-fluorophenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 112771182
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
CID 54860237
2-(2-acetamidophenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 29346676
2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 4805018
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 28688628
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(2,4-dichlorophenoxy)propanamide
CID 54858994

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide (CID 54860411) is 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide is Cc1cc(Cl)ccc1OCC(=O)NC(=S)NCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
The InChIKey is GJJVIHMFCBCCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-13-10-16(23)6-8-18(13)27-12-20(26)25-21(29)24-11-17-7-9-19(28-17)14-2-4-15(22)5-3-14/h2-10H,11-12H2,1H3,(H2,24,25,26,29).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide has a molecular weight of 449.36 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide is sourced from PubChem (CID 54860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).