4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

C22H21N3O4S — CID 4940315

IUPAC4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21N3O4S/c1-14(29-19-12-7-15-5-3-4-6-17(15)13-19)20(26)24-25-22(30)23-21(27)16-8-10-18(28-2)11-9-16/h3-14H,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyOARPRMZRUVLWEY-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.95
Rot. Bonds5

About 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide

4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (PubChem CID 4940315) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
PubChem CID4940315
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C22H21N3O4S/c1-14(29-19-12-7-15-5-3-4-6-17(15)13-19)20(26)24-25-22(30)23-21(27)16-8-10-18(28-2)11-9-16/h3-14H,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyOARPRMZRUVLWEY-UHFFFAOYSA-N
XLogP2.95
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356143
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
CID 4940286
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]furan-2-carboxamide
CID 4885570
3-bromo-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17343235
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide (CID 4940315) is 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)NNC(=O)C(C)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
The InChIKey is OARPRMZRUVLWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14(29-19-12-7-15-5-3-4-6-17(15)13-19)20(26)24-25-22(30)23-21(27)16-8-10-18(28-2)11-9-16/h3-14H,1-2H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide?
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide has a molecular weight of 423.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide is sourced from PubChem (CID 4940315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).