2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

C19H21N3O3S — CID 46760837

IUPAC2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OC)c1C
InChIInChI=1S/C19H21N3O3S/c1-4-17(23)20-14-9-7-10-15(12(14)2)21-19(26)22-18(24)13-8-5-6-11-16(13)25-3/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyZXYJHVXWZJMTGZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.48
Rot. Bonds5

About 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46760837) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46760837
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OC)c1C
InChIInChI=1S/C19H21N3O3S/c1-4-17(23)20-14-9-7-10-15(12(14)2)21-19(26)22-18(24)13-8-5-6-11-16(13)25-3/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyZXYJHVXWZJMTGZ-UHFFFAOYSA-N
XLogP3.48
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 46760897
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
N-[(2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 885156
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
N-butan-2-yl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17151357
2-[(2-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945297
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
2-butoxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761600
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46760837) is 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OC)c1C.
What is the InChIKey of 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is ZXYJHVXWZJMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-17(23)20-14-9-7-10-15(12(14)2)21-19(26)22-18(24)13-8-5-6-11-16(13)25-3/h5-11H,4H2,1-3H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).