4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide

C26H34N4O4S — CID 4934688

IUPAC4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CCCC)cc2)cc1
InChIInChI=1S/C26H34N4O4S/c1-3-5-7-8-18-34-22-16-12-19(13-17-22)24(32)28-26(35)30-29-25(33)20-10-14-21(15-11-20)27-23(31)9-6-4-2/h10-17H,3-9,18H2,1-2H3,(H,27,31)(H,29,33)(H2,28,30,32,35)
InChIKeyXIHDLSTYJBRLNA-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.72
Rot. Bonds12

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

4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4934688) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4934688
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CCCC)cc2)cc1
InChIInChI=1S/C26H34N4O4S/c1-3-5-7-8-18-34-22-16-12-19(13-17-22)24(32)28-26(35)30-29-25(33)20-10-14-21(15-11-20)27-23(31)9-6-4-2/h10-17H,3-9,18H2,1-2H3,(H,27,31)(H,29,33)(H2,28,30,32,35)
InChIKeyXIHDLSTYJBRLNA-UHFFFAOYSA-N
XLogP4.72
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.72
H-Bond Donors ≤ 54
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

N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 4934688) is 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CCCC)cc2)cc1.
What is the InChIKey of 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is XIHDLSTYJBRLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-3-5-7-8-18-34-22-16-12-19(13-17-22)24(32)28-26(35)30-29-25(33)20-10-14-21(15-11-20)27-23(31)9-6-4-2/h10-17H,3-9,18H2,1-2H3,(H,27,31)(H,29,33)(H2,28,30,32,35).
What are the key properties of 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide?
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 498.65 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4934688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).