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

C23H21ClN2O2S — CID 17134668

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C23H21ClN2O2S/c1-16-10-11-19(15-21(16)24)25-23(29)26-22(27)18-8-5-9-20(14-18)28-13-12-17-6-3-2-4-7-17/h2-11,14-15H,12-13H2,1H3,(H2,25,26,27,29)
InChIKeyUYSLMONTSXHKGK-UHFFFAOYSA-N
MW424.95 g/mol
LogP5.40
Rot. Bonds6

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

N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134668) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134668
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C23H21ClN2O2S/c1-16-10-11-19(15-21(16)24)25-23(29)26-22(27)18-8-5-9-20(14-18)28-13-12-17-6-3-2-4-7-17/h2-11,14-15H,12-13H2,1H3,(H2,25,26,27,29)
InChIKeyUYSLMONTSXHKGK-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-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
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]-4-(2-phenoxyethoxy)benzamide
CID 4953049
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-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134570

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134668) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is Cc1ccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is UYSLMONTSXHKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-16-10-11-19(15-21(16)24)25-23(29)26-22(27)18-8-5-9-20(14-18)28-13-12-17-6-3-2-4-7-17/h2-11,14-15H,12-13H2,1H3,(H2,25,26,27,29).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(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-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).