4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide

C23H28N4O5S — CID 17353952

IUPAC4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H28N4O5S/c1-15(2)14-20(28)24-18-8-4-17(5-9-18)22(30)26-27-23(33)25-21(29)16-6-10-19(11-7-16)32-13-12-31-3/h4-11,15H,12-14H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,33)
InChIKeyDRTYFFJDPKEWCY-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.65
Rot. Bonds9

About 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide

4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17353952) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17353952
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H28N4O5S/c1-15(2)14-20(28)24-18-8-4-17(5-9-18)22(30)26-27-23(33)25-21(29)16-6-10-19(11-7-16)32-13-12-31-3/h4-11,15H,12-14H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,33)
InChIKeyDRTYFFJDPKEWCY-UHFFFAOYSA-N
XLogP2.65
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.65
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-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194332
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17194285
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17353952) is 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide is COCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is DRTYFFJDPKEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-15(2)14-20(28)24-18-8-4-17(5-9-18)22(30)26-27-23(33)25-21(29)16-6-10-19(11-7-16)32-13-12-31-3/h4-11,15H,12-14H2,1-3H3,(H,24,28)(H,26,30)(H2,25,27,29,33).
What are the key properties of 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide?
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 472.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17353952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).