3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

C21H26N2O5S — CID 43911196

IUPAC3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-13(2)28-16-8-6-14(7-9-16)12-22-21(29)23-20(24)15-10-17(25-3)19(27-5)18(11-15)26-4/h6-11,13H,12H2,1-5H3,(H2,22,23,24,29)
InChIKeyZVALCROJGWNQDT-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.30
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide

3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (PubChem CID 43911196) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
PubChem CID43911196
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H26N2O5S/c1-13(2)28-16-8-6-14(7-9-16)12-22-21(29)23-20(24)15-10-17(25-3)19(27-5)18(11-15)26-4/h6-11,13H,12H2,1-5H3,(H2,22,23,24,29)
InChIKeyZVALCROJGWNQDT-UHFFFAOYSA-N
XLogP3.30
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
3,5-dichloro-4-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55588763
3,4,5-trimethoxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 47042876
2-ethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911235
2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide
CID 43911226
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911281
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
CID 17230602
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide (CID 43911196) is 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is COc1cc(C(=O)NC(=S)NCc2ccc(OC(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
The InChIKey is ZVALCROJGWNQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-13(2)28-16-8-6-14(7-9-16)12-22-21(29)23-20(24)15-10-17(25-3)19(27-5)18(11-15)26-4/h6-11,13H,12H2,1-5H3,(H2,22,23,24,29).
What are the key properties of 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide?
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 43911196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).