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

C27H37N3O4S — CID 4934719

IUPAC4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C27H37N3O4S/c1-3-5-7-9-19-33-23-15-11-21(12-16-23)25(31)28-27(35)30-29-26(32)22-13-17-24(18-14-22)34-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3,(H,29,32)(H2,28,30,31,35)
InChIKeyRJMHHZXGKAYBAC-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.55
Rot. Bonds14

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

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4934719) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4934719
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C27H37N3O4S/c1-3-5-7-9-19-33-23-15-11-21(12-16-23)25(31)28-27(35)30-29-26(32)22-13-17-24(18-14-22)34-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3,(H,29,32)(H2,28,30,31,35)
InChIKeyRJMHHZXGKAYBAC-UHFFFAOYSA-N
XLogP5.55
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide (CID 4934719) is 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is RJMHHZXGKAYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-3-5-7-9-19-33-23-15-11-21(12-16-23)25(31)28-27(35)30-29-26(32)22-13-17-24(18-14-22)34-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide?
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 499.68 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4934719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).