N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

C18H18Cl2N2O2S — CID 4945953

IUPACN-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H18Cl2N2O2S/c1-11(2)10-24-15-9-4-3-6-12(15)17(23)22-18(25)21-14-8-5-7-13(19)16(14)20/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyHUCPGFUPOLHOIN-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.16
Rot. Bonds5

About N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide

N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 4945953) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID4945953
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC NameN-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H18Cl2N2O2S/c1-11(2)10-24-15-9-4-3-6-12(15)17(23)22-18(25)21-14-8-5-7-13(19)16(14)20/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyHUCPGFUPOLHOIN-UHFFFAOYSA-N
XLogP5.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.16
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-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17113367
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945827
2-chloro-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074225
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17074348
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
[2-[(2-chlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
CID 71388857
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
2-(2-methoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17355950

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 4945953) is N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is HUCPGFUPOLHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-11(2)10-24-15-9-4-3-6-12(15)17(23)22-18(25)21-14-8-5-7-13(19)16(14)20/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 397.33 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4945953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).