N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide

C15H21N3O3S — CID 17219277

IUPACN-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C15H21N3O3S/c1-10(2)13(19)18-15(22)17-12-6-4-5-11(9-12)14(20)16-7-8-21-3/h4-6,9-10H,7-8H2,1-3H3,(H,16,20)(H2,17,18,19,22)
InChIKeyJHBFDAMONFMKMM-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.53
Rot. Bonds6

About N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide

N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide (PubChem CID 17219277) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
PubChem CID17219277
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C15H21N3O3S/c1-10(2)13(19)18-15(22)17-12-6-4-5-11(9-12)14(20)16-7-8-21-3/h4-6,9-10H,7-8H2,1-3H3,(H,16,20)(H2,17,18,19,22)
InChIKeyJHBFDAMONFMKMM-UHFFFAOYSA-N
XLogP1.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164239
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787770
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide (CID 17219277) is N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide is COCCNC(=O)c1cccc(NC(=S)NC(=O)C(C)C)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide?
The InChIKey is JHBFDAMONFMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10(2)13(19)18-15(22)17-12-6-4-5-11(9-12)14(20)16-7-8-21-3/h4-6,9-10H,7-8H2,1-3H3,(H,16,20)(H2,17,18,19,22).
What are the key properties of N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide?
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide has a molecular weight of 323.42 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 17219277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).