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

C33H33N3O3S — CID 17232553

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)c2)cc1
InChIInChI=1S/C33H33N3O3S/c1-33(2,3)26-17-15-24(16-18-26)30(37)34-27-12-8-13-28(22-27)35-32(40)36-31(38)25-11-7-14-29(21-25)39-20-19-23-9-5-4-6-10-23/h4-18,21-22H,19-20H2,1-3H3,(H,34,37)(H2,35,36,38,40)
InChIKeyOOHOUOWQKGANCK-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.98
Rot. Bonds8

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

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17232553) has the molecular formula C33H33N3O3S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17232553
Molecular FormulaC33H33N3O3S
Molecular Weight551.71 g/mol
Exact Mass551.22
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)c2)cc1
InChIInChI=1S/C33H33N3O3S/c1-33(2,3)26-17-15-24(16-18-26)30(37)34-27-12-8-13-28(22-27)35-32(40)36-31(38)25-11-7-14-29(21-25)39-20-19-23-9-5-4-6-10-23/h4-18,21-22H,19-20H2,1-3H3,(H,34,37)(H2,35,36,38,40)
InChIKeyOOHOUOWQKGANCK-UHFFFAOYSA-N
XLogP6.98
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 26161971
N-ethyl-3-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17230963

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17232553) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc(OCCc4ccccc4)c3)c2)cc1.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is OOHOUOWQKGANCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O3S/c1-33(2,3)26-17-15-24(16-18-26)30(37)34-27-12-8-13-28(22-27)35-32(40)36-31(38)25-11-7-14-29(21-25)39-20-19-23-9-5-4-6-10-23/h4-18,21-22H,19-20H2,1-3H3,(H,34,37)(H2,35,36,38,40).
What are the key properties of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 551.71 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17232553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).