N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C26H27N3O4S — CID 17222179

IUPACN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OCCOC)c1)c1ccccc1
InChIInChI=1S/C26H27N3O4S/c1-3-29(21-12-5-4-6-13-21)25(31)19-10-9-11-20(18-19)27-26(34)28-24(30)22-14-7-8-15-23(22)33-17-16-32-2/h4-15,18H,3,16-17H2,1-2H3,(H2,27,28,30,34)
InChIKeyMRMACLICBBQTMV-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.51
Rot. Bonds9

About N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17222179) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17222179
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OCCOC)c1)c1ccccc1
InChIInChI=1S/C26H27N3O4S/c1-3-29(21-12-5-4-6-13-21)25(31)19-10-9-11-20(18-19)27-26(34)28-24(30)22-14-7-8-15-23(22)33-17-16-32-2/h4-15,18H,3,16-17H2,1-2H3,(H2,27,28,30,34)
InChIKeyMRMACLICBBQTMV-UHFFFAOYSA-N
XLogP4.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-propoxybenzamide
CID 46762186
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 26162627
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260

Frequently Asked Questions

What is the IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17222179) is N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is CCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccccc2OCCOC)c1)c1ccccc1.
What is the InChIKey of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is MRMACLICBBQTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-29(21-12-5-4-6-13-21)25(31)19-10-9-11-20(18-19)27-26(34)28-24(30)22-14-7-8-15-23(22)33-17-16-32-2/h4-15,18H,3,16-17H2,1-2H3,(H2,27,28,30,34).
What are the key properties of N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17222179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).