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

C26H26FN3O3S — CID 26159806

IUPACN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O3S/c1-2-3-6-16-33-23-11-5-4-10-22(23)25(32)30-26(34)29-21-9-7-8-18(17-21)24(31)28-20-14-12-19(27)13-15-20/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyHBHMVZTWXQAGLR-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.77
Rot. Bonds9

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

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 26159806) 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-pentoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID26159806
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O3S/c1-2-3-6-16-33-23-11-5-4-10-22(23)25(32)30-26(34)29-21-9-7-8-18(17-21)24(31)28-20-14-12-19(27)13-15-20/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeyHBHMVZTWXQAGLR-UHFFFAOYSA-N
XLogP5.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.77
H-Bond Donors ≤ 53
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

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 26159832
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
2-pentoxy-N-[3-(phenylcarbamoyl)phenyl]benzamide
CID 54781200
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
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-pentoxybenzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide (CID 26159806) is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is HBHMVZTWXQAGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-2-3-6-16-33-23-11-5-4-10-22(23)25(32)30-26(34)29-21-9-7-8-18(17-21)24(31)28-20-14-12-19(27)13-15-20/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 479.58 g/mol, XLogP of 5.77, 9 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-pentoxybenzamide is sourced from PubChem (CID 26159806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).