N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide

C22H21N3O3S — CID 4940325

IUPACN-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-15(28-19-12-11-17-9-5-6-10-18(17)14-19)21(27)24-25-22(29)23-20(26)13-16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyINXWWHLKLVSWDW-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.87
Rot. Bonds5

About N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide

N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide (PubChem CID 4940325) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
PubChem CID4940325
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-15(28-19-12-11-17-9-5-6-10-18(17)14-19)21(27)24-25-22(29)23-20(26)13-16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyINXWWHLKLVSWDW-UHFFFAOYSA-N
XLogP2.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.87
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-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373
ethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940374
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]furan-2-carboxamide
CID 4885570
(2R)-N'-[2-(4-methoxyphenyl)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 7927347
2-methoxyethyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 17339019
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
N'-[2-(4-chlorophenyl)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 4940235
(2R)-2-naphthalen-2-yloxy-N'-propanoylpropanehydrazide
CID 8757548
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730
4-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4949643

Frequently Asked Questions

What is the IUPAC name of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide (CID 4940325) is N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide is CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide?
The InChIKey is INXWWHLKLVSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15(28-19-12-11-17-9-5-6-10-18(17)14-19)21(27)24-25-22(29)23-20(26)13-16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide?
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide has a molecular weight of 407.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 4940325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).