N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide

C28H30N4O4S — CID 4957827

IUPACN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1
InChIInChI=1S/C28H30N4O4S/c1-5-36-23-8-6-7-20(17-23)25(34)30-27(37)32-31-26(35)19-11-15-22(16-12-19)29-24(33)18-9-13-21(14-10-18)28(2,3)4/h6-17H,5H2,1-4H3,(H,29,33)(H,31,35)(H2,30,32,34,37)
InChIKeyBNERQGKDVHPZRQ-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.58
Rot. Bonds6

About N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide

N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide (PubChem CID 4957827) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
PubChem CID4957827
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1
InChIInChI=1S/C28H30N4O4S/c1-5-36-23-8-6-7-20(17-23)25(34)30-27(37)32-31-26(35)19-11-15-22(16-12-19)29-24(33)18-9-13-21(14-10-18)28(2,3)4/h6-17H,5H2,1-4H3,(H,29,33)(H,31,35)(H2,30,32,34,37)
InChIKeyBNERQGKDVHPZRQ-UHFFFAOYSA-N
XLogP4.58
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.58
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

N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134859
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 17199750
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455

Frequently Asked Questions

What is the IUPAC name of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide (CID 4957827) is N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1.
What is the InChIKey of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is BNERQGKDVHPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-5-36-23-8-6-7-20(17-23)25(34)30-27(37)32-31-26(35)19-11-15-22(16-12-19)29-24(33)18-9-13-21(14-10-18)28(2,3)4/h6-17H,5H2,1-4H3,(H,29,33)(H,31,35)(H2,30,32,34,37).
What are the key properties of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide?
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 518.64 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 4957827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).