N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide

C34H34N4O4S — CID 17134859

IUPACN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C34H34N4O4S/c1-34(2,3)27-16-12-24(13-17-27)30(39)35-28-18-14-25(15-19-28)32(41)37-38-33(43)36-31(40)26-10-7-11-29(22-26)42-21-20-23-8-5-4-6-9-23/h4-19,22H,20-21H2,1-3H3,(H,35,39)(H,37,41)(H2,36,38,40,43)
InChIKeyRKHJJCYZKICCGP-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.81
Rot. Bonds8

About N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17134859) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17134859
Molecular FormulaC34H34N4O4S
Molecular Weight594.74 g/mol
Exact Mass594.23
IUPAC NameN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)cc2)cc1
InChIInChI=1S/C34H34N4O4S/c1-34(2,3)27-16-12-24(13-17-27)30(39)35-28-18-14-25(15-19-28)32(41)37-38-33(43)36-31(40)26-10-7-11-29(22-26)42-21-20-23-8-5-4-6-9-23/h4-19,22H,20-21H2,1-3H3,(H,35,39)(H,37,41)(H2,36,38,40,43)
InChIKeyRKHJJCYZKICCGP-UHFFFAOYSA-N
XLogP5.81
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.81
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-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352

Frequently Asked Questions

What is the IUPAC name of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17134859) is N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)cc2)cc1.
What is the InChIKey of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is RKHJJCYZKICCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-34(2,3)27-16-12-24(13-17-27)30(39)35-28-18-14-25(15-19-28)32(41)37-38-33(43)36-31(40)26-10-7-11-29(22-26)42-21-20-23-8-5-4-6-9-23/h4-19,22H,20-21H2,1-3H3,(H,35,39)(H,37,41)(H2,36,38,40,43).
What are the key properties of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 594.74 g/mol, XLogP of 5.81, 8 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-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17134859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).