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

C23H21ClN2O3S — CID 4953049

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C23H21ClN2O3S/c1-16-7-10-18(15-21(16)24)25-23(30)26-22(27)17-8-11-20(12-9-17)29-14-13-28-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H2,25,26,27,30)
InChIKeyXJXMCGIWCRNRDO-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.23
Rot. Bonds7

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

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953049) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953049
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C23H21ClN2O3S/c1-16-7-10-18(15-21(16)24)25-23(30)26-22(27)17-8-11-20(12-9-17)29-14-13-28-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H2,25,26,27,30)
InChIKeyXJXMCGIWCRNRDO-UHFFFAOYSA-N
XLogP5.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[(4-iodophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952972
N-(3-chloro-4-methylphenyl)-4-phenoxybenzamide
CID 7900446
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 43888101

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953049) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is XJXMCGIWCRNRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-16-7-10-18(15-21(16)24)25-23(30)26-22(27)17-8-11-20(12-9-17)29-14-13-28-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H2,25,26,27,30).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 440.95 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).