N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

C22H19ClN2O2S — CID 17134563

IUPACN-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C22H19ClN2O2S/c23-18-9-5-10-19(15-18)24-22(28)25-21(26)17-8-4-11-20(14-17)27-13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H2,24,25,26,28)
InChIKeyBLPBRJKPKDZHKY-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.09
Rot. Bonds6

About N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134563) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134563
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C22H19ClN2O2S/c23-18-9-5-10-19(15-18)24-22(28)25-21(26)17-8-4-11-20(14-17)27-13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H2,24,25,26,28)
InChIKeyBLPBRJKPKDZHKY-UHFFFAOYSA-N
XLogP5.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.09
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

3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134570
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 26161971
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134563) is N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1cccc(Cl)c1)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is BLPBRJKPKDZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c23-18-9-5-10-19(15-18)24-22(28)25-21(26)17-8-4-11-20(14-17)27-13-12-16-6-2-1-3-7-16/h1-11,14-15H,12-13H2,(H2,24,25,26,28).
What are the key properties of N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 410.93 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).