N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C26H26FN3O3S — CID 26159802

IUPACN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O3S/c1-17(2)14-15-33-23-9-4-3-8-22(23)25(32)30-26(34)29-21-7-5-6-18(16-21)24(31)28-20-12-10-19(27)11-13-20/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)(H2,29,30,32,34)
InChIKeyDEZUHXDKMNDJDA-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.63
Rot. Bonds8

About N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 26159802) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID26159802
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O3S/c1-17(2)14-15-33-23-9-4-3-8-22(23)25(32)30-26(34)29-21-7-5-6-18(16-21)24(31)28-20-12-10-19(27)11-13-20/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)(H2,29,30,32,34)
InChIKeyDEZUHXDKMNDJDA-UHFFFAOYSA-N
XLogP5.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54781894
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
2-(3-methylbutoxy)-N-[3-[(3-methylphenyl)carbamoyl]phenyl]benzamide
CID 26164686
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 26159802) is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is DEZUHXDKMNDJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-17(2)14-15-33-23-9-4-3-8-22(23)25(32)30-26(34)29-21-7-5-6-18(16-21)24(31)28-20-12-10-19(27)11-13-20/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 479.58 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 26159802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).