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

C27H28FN3O3S — CID 26159801

IUPACN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O3S/c1-2-3-4-7-17-34-24-12-6-5-11-23(24)26(33)31-27(35)30-22-10-8-9-19(18-22)25(32)29-21-15-13-20(28)14-16-21/h5-6,8-16,18H,2-4,7,17H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyNKTZJTSRCBQOLA-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.16
Rot. Bonds10

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

N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 26159801) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID26159801
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC NameN-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O3S/c1-2-3-4-7-17-34-24-12-6-5-11-23(24)26(33)31-27(35)30-22-10-8-9-19(18-22)25(32)29-21-15-13-20(28)14-16-21/h5-6,8-16,18H,2-4,7,17H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyNKTZJTSRCBQOLA-UHFFFAOYSA-N
XLogP6.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.16
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-pentoxybenzamide
CID 26159806
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
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252555
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
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-hexoxybenzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide (CID 26159801) is N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is NKTZJTSRCBQOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-2-3-4-7-17-34-24-12-6-5-11-23(24)26(33)31-27(35)30-22-10-8-9-19(18-22)25(32)29-21-15-13-20(28)14-16-21/h5-6,8-16,18H,2-4,7,17H2,1H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 493.60 g/mol, XLogP of 6.16, 10 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-hexoxybenzamide is sourced from PubChem (CID 26159801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).