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

C22H27ClN2O4S — CID 54785731

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C22H27ClN2O4S/c1-4-5-8-11-29-18-10-7-6-9-16(18)21(26)25-22(30)24-14-15-12-19(27-2)20(28-3)13-17(15)23/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H2,24,25,26,30)
InChIKeyGABUINRCHIWBJQ-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.73
Rot. Bonds10

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

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide (PubChem CID 54785731) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
PubChem CID54785731
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NCc1cc(OC)c(OC)cc1Cl
InChIInChI=1S/C22H27ClN2O4S/c1-4-5-8-11-29-18-10-7-6-9-16(18)21(26)25-22(30)24-14-15-12-19(27-2)20(28-3)13-17(15)23/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H2,24,25,26,30)
InChIKeyGABUINRCHIWBJQ-UHFFFAOYSA-N
XLogP4.73
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 54785753
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
CID 54785803
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-decoxyphenyl)methanamine
CID 54855675
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide (CID 54785731) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)NCc1cc(OC)c(OC)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide?
The InChIKey is GABUINRCHIWBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-4-5-8-11-29-18-10-7-6-9-16(18)21(26)25-22(30)24-14-15-12-19(27-2)20(28-3)13-17(15)23/h6-7,9-10,12-13H,4-5,8,11,14H2,1-3H3,(H2,24,25,26,30).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide has a molecular weight of 450.99 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 54785731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).