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

C23H21ClN2O2S — CID 4956849

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-16-20(24)8-5-9-21(16)25-23(29)26-22(27)18-10-12-19(13-11-18)28-15-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H2,25,26,27,29)
InChIKeySXUFOXMKYOQKTA-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.40
Rot. Bonds6

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

N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 4956849) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID4956849
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-16-20(24)8-5-9-21(16)25-23(29)26-22(27)18-10-12-19(13-11-18)28-15-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H2,25,26,27,29)
InChIKeySXUFOXMKYOQKTA-UHFFFAOYSA-N
XLogP5.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 55.40
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-phenylmethoxybenzamide
CID 22775730
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
N-[(2,5-dichlorophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956935
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
N-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17074414
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 4956849) is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide is Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is SXUFOXMKYOQKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-16-20(24)8-5-9-21(16)25-23(29)26-22(27)18-10-12-19(13-11-18)28-15-14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H2,25,26,27,29).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 424.95 g/mol, XLogP of 5.40, 6 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-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).