3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide

C19H21N3O4S — CID 17219248

IUPAC3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C19H21N3O4S/c1-25-11-10-20-17(23)14-4-3-5-15(12-14)21-19(27)22-18(24)13-6-8-16(26-2)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,20,23)(H2,21,22,24,27)
InChIKeyPMNJUWHTVJVHBI-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.20
Rot. Bonds7

About 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide

3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide (PubChem CID 17219248) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
PubChem CID17219248
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C19H21N3O4S/c1-25-11-10-20-17(23)14-4-3-5-15(12-14)21-19(27)22-18(24)13-6-8-16(26-2)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,20,23)(H2,21,22,24,27)
InChIKeyPMNJUWHTVJVHBI-UHFFFAOYSA-N
XLogP2.20
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.20
H-Bond Donors ≤ 53
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

3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
CID 17219277
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
3-[(4-methoxybenzoyl)carbamothioylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42580174

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide (CID 17219248) is 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
The InChIKey is PMNJUWHTVJVHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-25-11-10-20-17(23)14-4-3-5-15(12-14)21-19(27)22-18(24)13-6-8-16(26-2)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,20,23)(H2,21,22,24,27).
What are the key properties of 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide?
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide has a molecular weight of 387.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 17219248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).