N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide

C22H19ClN2O2S — CID 4094580

IUPACN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(C)c1
InChIInChI=1S/C22H19ClN2O2S/c1-14-3-12-20(15(2)13-14)21(26)25-22(28)24-17-6-10-19(11-7-17)27-18-8-4-16(23)5-9-18/h3-13H,1-2H3,(H2,24,25,26,28)
InChIKeyLBZHYZODRSYDHS-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.88
Rot. Bonds4

About N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide (PubChem CID 4094580) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
PubChem CID4094580
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(C)c1
InChIInChI=1S/C22H19ClN2O2S/c1-14-3-12-20(15(2)13-14)21(26)25-22(28)24-17-6-10-19(11-7-17)27-18-8-4-16(23)5-9-18/h3-13H,1-2H3,(H2,24,25,26,28)
InChIKeyLBZHYZODRSYDHS-UHFFFAOYSA-N
XLogP5.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 1395879
N-[(4-chlorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 918716
N-[(2,4-dimethoxyphenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 961018
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
2,4-dimethyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
CID 936375
4-chloro-N-[[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]carbamothioyl]benzamide
CID 141254821
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide (CID 4094580) is N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c(C)c1.
What is the InChIKey of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
The InChIKey is LBZHYZODRSYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-14-3-12-20(15(2)13-14)21(26)25-22(28)24-17-6-10-19(11-7-17)27-18-8-4-16(23)5-9-18/h3-13H,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide?
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide has a molecular weight of 410.93 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 4094580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).