N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide

C20H23N3O3S — CID 4930298

IUPACN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-14(2)13-26-17-10-8-16(9-11-17)19(25)22-23-20(27)21-18(24)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyATBZEHQLSGNHOX-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.60
Rot. Bonds6

About N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide (PubChem CID 4930298) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
PubChem CID4930298
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
SMILESCC(C)COc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-14(2)13-26-17-10-8-16(9-11-17)19(25)22-23-20(27)21-18(24)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyATBZEHQLSGNHOX-UHFFFAOYSA-N
XLogP2.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
CID 4933372
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
N-[benzyl(methyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937286

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide (CID 4930298) is N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide is CC(C)COc1ccc(C(=O)NNC(=S)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide?
The InChIKey is ATBZEHQLSGNHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-14(2)13-26-17-10-8-16(9-11-17)19(25)22-23-20(27)21-18(24)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide?
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide has a molecular weight of 385.49 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 4930298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).