4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide

C20H24N2O3S — CID 54781593

IUPAC4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)14-8-6-13(7-9-14)18(23)22-19(26)21-15-10-11-16(24-4)17(12-15)25-5/h6-12H,1-5H3,(H2,21,22,23,26)
InChIKeyAHBAGKQPXJAULZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.13
Rot. Bonds4

About 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide

4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide (PubChem CID 54781593) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
PubChem CID54781593
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C20H24N2O3S/c1-20(2,3)14-8-6-13(7-9-14)18(23)22-19(26)21-15-10-11-16(24-4)17(12-15)25-5/h6-12H,1-5H3,(H2,21,22,23,26)
InChIKeyAHBAGKQPXJAULZ-UHFFFAOYSA-N
XLogP4.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
1-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866246
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide (CID 54781593) is 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide is COc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide?
The InChIKey is AHBAGKQPXJAULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-20(2,3)14-8-6-13(7-9-14)18(23)22-19(26)21-15-10-11-16(24-4)17(12-15)25-5/h6-12H,1-5H3,(H2,21,22,23,26).
What are the key properties of 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide has a molecular weight of 372.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 54781593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).