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

C22H27N3O3S — CID 4934576

IUPAC4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-4-5-6-15-28-19-13-11-17(12-14-19)20(26)23-22(29)25-24-21(27)18-9-7-16(2)8-10-18/h7-14H,3-6,15H2,1-2H3,(H,24,27)(H2,23,25,26,29)
InChIKeyLYLKWUXLZBEEDH-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.90
Rot. Bonds8

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

4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4934576) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID4934576
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-4-5-6-15-28-19-13-11-17(12-14-19)20(26)23-22(29)25-24-21(27)18-9-7-16(2)8-10-18/h7-14H,3-6,15H2,1-2H3,(H,24,27)(H2,23,25,26,29)
InChIKeyLYLKWUXLZBEEDH-UHFFFAOYSA-N
XLogP3.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide (CID 4934576) is 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is LYLKWUXLZBEEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-4-5-6-15-28-19-13-11-17(12-14-19)20(26)23-22(29)25-24-21(27)18-9-7-16(2)8-10-18/h7-14H,3-6,15H2,1-2H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4934576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).