methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate

C20H22N2O4S — CID 19188564

IUPACmethyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C20H22N2O4S/c1-14-9-11-15(12-10-14)26-13-5-8-18(23)22-20(27)21-17-7-4-3-6-16(17)19(24)25-2/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H2,21,22,23,27)
InChIKeyCCHKEYJGFJQKQM-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.45
Rot. Bonds7

About methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate

methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate (PubChem CID 19188564) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
PubChem CID19188564
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C20H22N2O4S/c1-14-9-11-15(12-10-14)26-13-5-8-18(23)22-20(27)21-17-7-4-3-6-16(17)19(24)25-2/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H2,21,22,23,27)
InChIKeyCCHKEYJGFJQKQM-UHFFFAOYSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.45
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

methyl 2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 1344218
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188591
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188363
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
2-[4-(4-methylphenoxy)butanoylamino]-N-propan-2-ylbenzamide
CID 21173388
N-[(2-ethoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188354
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate (CID 19188564) is methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate?
The InChIKey is CCHKEYJGFJQKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-14-9-11-15(12-10-14)26-13-5-8-18(23)22-20(27)21-17-7-4-3-6-16(17)19(24)25-2/h3-4,6-7,9-12H,5,8,13H2,1-2H3,(H2,21,22,23,27).
What are the key properties of methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate?
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate has a molecular weight of 386.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate is sourced from PubChem (CID 19188564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).