N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C21H25N3O3S — CID 46760897

IUPACN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1C
InChIInChI=1S/C21H25N3O3S/c1-5-19(25)22-16-10-8-11-17(14(16)4)23-21(28)24-20(26)15-9-6-7-12-18(15)27-13(2)3/h6-13H,5H2,1-4H3,(H,22,25)(H2,23,24,26,28)
InChIKeyIVBBZJJYGGHSDN-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.26
Rot. Bonds6

About N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 46760897) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID46760897
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1C
InChIInChI=1S/C21H25N3O3S/c1-5-19(25)22-16-10-8-11-17(14(16)4)23-21(28)24-20(26)15-9-6-7-12-18(15)27-13(2)3/h6-13H,5H2,1-4H3,(H,22,25)(H2,23,24,26,28)
InChIKeyIVBBZJJYGGHSDN-UHFFFAOYSA-N
XLogP4.26
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.26
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

2-methoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760837
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
N-ethyl-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045912
3-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46760893
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045880
N-[(3-methylphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045738
5-bromo-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 46760899
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
N-(2-methoxyethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17045861
N-[3-(cyclopropanecarbonylamino)-2-methylphenyl]-2-propan-2-yloxybenzamide
CID 46761350
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 46760897) is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1C.
What is the InChIKey of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is IVBBZJJYGGHSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-19(25)22-16-10-8-11-17(14(16)4)23-21(28)24-20(26)15-9-6-7-12-18(15)27-13(2)3/h6-13H,5H2,1-4H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 46760897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).