3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

C26H28N2O4S — CID 17140677

IUPAC3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19(2)18-32-24-10-6-7-20(17-24)25(29)28-26(33)27-21-11-13-23(14-12-21)31-16-15-30-22-8-4-3-5-9-22/h3-14,17,19H,15-16,18H2,1-2H3,(H2,27,28,29,33)
InChIKeySFOUMYQGXFKWJU-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.31
Rot. Bonds10

About 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide

3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17140677) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17140677
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19(2)18-32-24-10-6-7-20(17-24)25(29)28-26(33)27-21-11-13-23(14-12-21)31-16-15-30-22-8-4-3-5-9-22/h3-14,17,19H,15-16,18H2,1-2H3,(H2,27,28,29,33)
InChIKeySFOUMYQGXFKWJU-UHFFFAOYSA-N
XLogP5.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.31
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

3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17140677) is 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)c1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is SFOUMYQGXFKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19(2)18-32-24-10-6-7-20(17-24)25(29)28-26(33)27-21-11-13-23(14-12-21)31-16-15-30-22-8-4-3-5-9-22/h3-14,17,19H,15-16,18H2,1-2H3,(H2,27,28,29,33).
What are the key properties of 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide?
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 464.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17140677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).