N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide

C22H19ClN2O2S — CID 22775730

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-15-19(23)8-5-9-20(15)24-22(28)25-21(26)17-10-12-18(13-11-17)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,24,25,26,28)
InChIKeyYYBKUTRNLPFJTJ-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.35
Rot. Bonds5

About N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide

N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 22775730) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID22775730
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-15-19(23)8-5-9-20(15)24-22(28)25-21(26)17-10-12-18(13-11-17)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,24,25,26,28)
InChIKeyYYBKUTRNLPFJTJ-UHFFFAOYSA-N
XLogP5.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.35
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-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
4-phenylmethoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3896580
N-(2-chlorophenyl)-4-phenylmethoxybenzamide
CID 1121131
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
N,2-dimethyl-3-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 46434092

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide (CID 22775730) is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide is Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is YYBKUTRNLPFJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-15-19(23)8-5-9-20(15)24-22(28)25-21(26)17-10-12-18(13-11-17)27-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,24,25,26,28).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 410.93 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 22775730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).