N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide

C20H23ClN2O6S — CID 54785802

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H23ClN2O6S/c1-25-14-8-12(13(21)9-15(14)26-2)10-22-20(30)23-19(24)11-6-16(27-3)18(29-5)17(7-11)28-4/h6-9H,10H2,1-5H3,(H2,22,23,24,30)
InChIKeyQJONEOZNZAWAOC-UHFFFAOYSA-N
MW454.93 g/mol
LogP3.19
Rot. Bonds8

About N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 54785802) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID54785802
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H23ClN2O6S/c1-25-14-8-12(13(21)9-15(14)26-2)10-22-20(30)23-19(24)11-6-16(27-3)18(29-5)17(7-11)28-4/h6-9H,10H2,1-5H3,(H2,22,23,24,30)
InChIKeyQJONEOZNZAWAOC-UHFFFAOYSA-N
XLogP3.19
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
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
N-(furan-2-ylmethylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 1248224
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 2314305
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide (CID 54785802) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(Cl)c(CNC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QJONEOZNZAWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-25-14-8-12(13(21)9-15(14)26-2)10-22-20(30)23-19(24)11-6-16(27-3)18(29-5)17(7-11)28-4/h6-9H,10H2,1-5H3,(H2,22,23,24,30).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 454.93 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 54785802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).