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

C19H21ClN2O4S — CID 54785803

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NCc2cc(OC)c(OC)cc2Cl)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-4-26-14-7-5-12(6-8-14)18(23)22-19(27)21-11-13-9-16(24-2)17(25-3)10-15(13)20/h5-10H,4,11H2,1-3H3,(H2,21,22,23,27)
InChIKeyKASMOAJOZDFZPL-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.56
Rot. Bonds7

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

N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide (PubChem CID 54785803) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
PubChem CID54785803
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NCc2cc(OC)c(OC)cc2Cl)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-4-26-14-7-5-12(6-8-14)18(23)22-19(27)21-11-13-9-16(24-2)17(25-3)10-15(13)20/h5-10H,4,11H2,1-3H3,(H2,21,22,23,27)
InChIKeyKASMOAJOZDFZPL-UHFFFAOYSA-N
XLogP3.56
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-phenoxyethoxy)benzamide
CID 54785753
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-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-prop-2-enoxybenzamide
CID 54785453
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-pentoxybenzamide
CID 54785731
4-ethoxy-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2218771
N-[(2,6-dichlorophenyl)carbamothioyl]-4-ethoxybenzamide
CID 54785843
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide (CID 54785803) is N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)NCc2cc(OC)c(OC)cc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide?
The InChIKey is KASMOAJOZDFZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-4-26-14-7-5-12(6-8-14)18(23)22-19(27)21-11-13-9-16(24-2)17(25-3)10-15(13)20/h5-10H,4,11H2,1-3H3,(H2,21,22,23,27).
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide?
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-4-ethoxybenzamide has a molecular weight of 408.91 g/mol, XLogP of 3.56, 7 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]-4-ethoxybenzamide is sourced from PubChem (CID 54785803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).