N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

C24H30N4O4S — CID 4944758

IUPACN-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C24H30N4O4S/c1-17(2)14-15-32-20-11-7-6-10-19(20)23(31)26-24(33)28-27-22(30)13-12-21(29)25-16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,25,29)(H,27,30)(H2,26,28,31,33)
InChIKeyMGFBTZKKDJQLJQ-UHFFFAOYSA-N
MW470.60 g/mol
LogP2.84
Rot. Bonds10

About N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4944758) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4944758
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccccc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C24H30N4O4S/c1-17(2)14-15-32-20-11-7-6-10-19(20)23(31)26-24(33)28-27-22(30)13-12-21(29)25-16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,25,29)(H,27,30)(H2,26,28,31,33)
InChIKeyMGFBTZKKDJQLJQ-UHFFFAOYSA-N
XLogP2.84
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
CID 17199820
2-(3-methylbutoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4944763
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
2-(3-methylbutoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4944753
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
CID 9206226
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
N-(benzylcarbamothioyl)-2-(2-phenoxyethoxy)benzamide
CID 4954593
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4944758) is N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccccc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1.
What is the InChIKey of N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is MGFBTZKKDJQLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-17(2)14-15-32-20-11-7-6-10-19(20)23(31)26-24(33)28-27-22(30)13-12-21(29)25-16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,25,29)(H,27,30)(H2,26,28,31,33).
What are the key properties of N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 470.60 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4944758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).