N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

C27H28N4O5S — CID 4953184

IUPACN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O5S/c1-2-6-24(32)28-21-13-9-20(10-14-21)26(34)30-31-27(37)29-25(33)19-11-15-23(16-12-19)36-18-17-35-22-7-4-3-5-8-22/h3-5,7-16H,2,6,17-18H2,1H3,(H,28,32)(H,30,34)(H2,29,31,33,37)
InChIKeyKEAORRZQZQICNJ-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.83
Rot. Bonds10

About N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide

N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 4953184) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID4953184
Molecular FormulaC27H28N4O5S
Molecular Weight520.61 g/mol
Exact Mass520.18
IUPAC NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1
InChIInChI=1S/C27H28N4O5S/c1-2-6-24(32)28-21-13-9-20(10-14-21)26(34)30-31-27(37)29-25(33)19-11-15-23(16-12-19)36-18-17-35-22-7-4-3-5-8-22/h3-5,7-16H,2,6,17-18H2,1H3,(H,28,32)(H,30,34)(H2,29,31,33,37)
InChIKeyKEAORRZQZQICNJ-UHFFFAOYSA-N
XLogP3.83
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
N-[4-[[(4-propoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4938631
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N'-butanoyl-4-(2-phenoxyethoxy)benzohydrazide
CID 17340326
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4636609

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 4953184) is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is KEAORRZQZQICNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-2-6-24(32)28-21-13-9-20(10-14-21)26(34)30-31-27(37)29-25(33)19-11-15-23(16-12-19)36-18-17-35-22-7-4-3-5-8-22/h3-5,7-16H,2,6,17-18H2,1H3,(H,28,32)(H,30,34)(H2,29,31,33,37).
What are the key properties of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 520.61 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4953184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).