methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

C21H23N3O4S — CID 17178571

IUPACmethyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-21(2,3)24-18(26)15-7-5-6-8-16(15)22-20(29)23-17(25)13-9-11-14(12-10-13)19(27)28-4/h5-12H,1-4H3,(H,24,26)(H2,22,23,25,29)
InChIKeySTLJCVFLHHTBDQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.13
Rot. Bonds4

About methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate

methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (PubChem CID 17178571) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
PubChem CID17178571
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-21(2,3)24-18(26)15-7-5-6-8-16(15)22-20(29)23-17(25)13-9-11-14(12-10-13)19(27)28-4/h5-12H,1-4H3,(H,24,26)(H2,22,23,25,29)
InChIKeySTLJCVFLHHTBDQ-UHFFFAOYSA-N
XLogP3.13
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4936533
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
methyl 3-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17175287
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17134713
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 4936541
2-[(4-fluorobenzoyl)carbamothioylamino]benzoate
CID 7381171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate (CID 17178571) is methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
The InChIKey is STLJCVFLHHTBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-21(2,3)24-18(26)15-7-5-6-8-16(15)22-20(29)23-17(25)13-9-11-14(12-10-13)19(27)28-4/h5-12H,1-4H3,(H,24,26)(H2,22,23,25,29).
What are the key properties of methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate?
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).