4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

C21H26N2O3S — CID 17169981

IUPAC4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)16-10-8-15(9-11-16)19(24)23-20(27)22-17-6-5-7-18(14-17)26-13-12-25-4/h5-11,14H,12-13H2,1-4H3,(H2,22,23,24,27)
InChIKeyYHIIUCMLAXQWRX-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.14
Rot. Bonds6

About 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17169981) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
PubChem CID17169981
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)16-10-8-15(9-11-16)19(24)23-20(27)22-17-6-5-7-18(14-17)26-13-12-25-4/h5-11,14H,12-13H2,1-4H3,(H2,22,23,24,27)
InChIKeyYHIIUCMLAXQWRX-UHFFFAOYSA-N
XLogP4.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17204777
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide (CID 17169981) is 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is COCCOc1cccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is YHIIUCMLAXQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)16-10-8-15(9-11-16)19(24)23-20(27)22-17-6-5-7-18(14-17)26-13-12-25-4/h5-11,14H,12-13H2,1-4H3,(H2,22,23,24,27).
What are the key properties of 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17169981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).