2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide

C28H31N3O3S — CID 17252555

IUPAC2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H31N3O3S/c1-3-4-5-8-18-34-25-13-7-6-12-24(25)27(33)31-28(35)30-23-16-14-22(15-17-23)29-26(32)21-11-9-10-20(2)19-21/h6-7,9-17,19H,3-5,8,18H2,1-2H3,(H,29,32)(H2,30,31,33,35)
InChIKeyNXWNNEMBTUJAFH-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.33
Rot. Bonds10

About 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide

2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 17252555) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID17252555
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C28H31N3O3S/c1-3-4-5-8-18-34-25-13-7-6-12-24(25)27(33)31-28(35)30-23-16-14-22(15-17-23)29-26(32)21-11-9-10-20(2)19-21/h6-7,9-17,19H,3-5,8,18H2,1-2H3,(H,29,32)(H2,30,31,33,35)
InChIKeyNXWNNEMBTUJAFH-UHFFFAOYSA-N
XLogP6.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.33
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
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
3-bromo-4-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 17252572
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide (CID 17252555) is 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is NXWNNEMBTUJAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-3-4-5-8-18-34-25-13-7-6-12-24(25)27(33)31-28(35)30-23-16-14-22(15-17-23)29-26(32)21-11-9-10-20(2)19-21/h6-7,9-17,19H,3-5,8,18H2,1-2H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide?
2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 489.64 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17252555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).