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

C24H30N4O4S — CID 4947354

IUPACN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CCC)cc1
InChIInChI=1S/C24H30N4O4S/c1-3-5-8-16-32-20-11-7-6-10-19(20)23(31)26-24(33)28-27-22(30)17-12-14-18(15-13-17)25-21(29)9-4-2/h6-7,10-15H,3-5,8-9,16H2,1-2H3,(H,25,29)(H,27,30)(H2,26,28,31,33)
InChIKeyKQSRIUVAIKEDJZ-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.94
Rot. Bonds10

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

N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide (PubChem CID 4947354) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
PubChem CID4947354
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CCC)cc1
InChIInChI=1S/C24H30N4O4S/c1-3-5-8-16-32-20-11-7-6-10-19(20)23(31)26-24(33)28-27-22(30)17-12-14-18(15-13-17)25-21(29)9-4-2/h6-7,10-15H,3-5,8-9,16H2,1-2H3,(H,25,29)(H,27,30)(H2,26,28,31,33)
InChIKeyKQSRIUVAIKEDJZ-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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-[[(2-propoxybenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4948430
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950508
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide (CID 4947354) is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)CCC)cc1.
What is the InChIKey of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is KQSRIUVAIKEDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-3-5-8-16-32-20-11-7-6-10-19(20)23(31)26-24(33)28-27-22(30)17-12-14-18(15-13-17)25-21(29)9-4-2/h6-7,10-15H,3-5,8-9,16H2,1-2H3,(H,25,29)(H,27,30)(H2,26,28,31,33).
What are the key properties of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide?
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 470.60 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4947354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).