4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide

C21H25ClN2O3S — CID 54785834

IUPAC4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H25ClN2O3S/c1-21(2,3)15-8-6-13(7-9-15)19(25)24-20(28)23-12-14-10-17(26-4)18(27-5)11-16(14)22/h6-11H,12H2,1-5H3,(H2,23,24,25,28)
InChIKeyWHXBTPPSCHKGOA-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.46
Rot. Bonds5

About 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide

4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 54785834) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
PubChem CID54785834
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H25ClN2O3S/c1-21(2,3)15-8-6-13(7-9-15)19(25)24-20(28)23-12-14-10-17(26-4)18(27-5)11-16(14)22/h6-11H,12H2,1-5H3,(H2,23,24,25,28)
InChIKeyWHXBTPPSCHKGOA-UHFFFAOYSA-N
XLogP4.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.46
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-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]cyclohexanecarboxamide
CID 54785826
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-prop-2-enoxybenzamide
CID 54785453
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54785831

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide (CID 54785834) is 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide is COc1cc(Cl)c(CNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC.
What is the InChIKey of 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is WHXBTPPSCHKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-21(2,3)15-8-6-13(7-9-15)19(25)24-20(28)23-12-14-10-17(26-4)18(27-5)11-16(14)22/h6-11H,12H2,1-5H3,(H2,23,24,25,28).
What are the key properties of 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide?
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 420.96 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 54785834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).