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

C25H25ClN2O5S — CID 54785753

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1OC
InChIInChI=1S/C25H25ClN2O5S/c1-30-22-14-18(21(26)15-23(22)31-2)16-27-25(34)28-24(29)17-8-10-20(11-9-17)33-13-12-32-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H2,27,28,29,34)
InChIKeyGVCAGNPVBYCBLP-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.62
Rot. Bonds10

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

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 54785753) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID54785753
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCOc1cc(Cl)c(CNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1OC
InChIInChI=1S/C25H25ClN2O5S/c1-30-22-14-18(21(26)15-23(22)31-2)16-27-25(34)28-24(29)17-8-10-20(11-9-17)33-13-12-32-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H2,27,28,29,34)
InChIKeyGVCAGNPVBYCBLP-UHFFFAOYSA-N
XLogP4.62
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4-ethoxybenzamide
CID 54785803
4-tert-butyl-N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]benzamide
CID 54785834
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-fluorobenzamide
CID 54785745
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-prop-2-enoxybenzamide
CID 54785453
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
CID 54785804

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 54785753) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide is COc1cc(Cl)c(CNC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is GVCAGNPVBYCBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-30-22-14-18(21(26)15-23(22)31-2)16-27-25(34)28-24(29)17-8-10-20(11-9-17)33-13-12-32-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H2,27,28,29,34).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 501.00 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 54785753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).