N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

C22H21N3O4S — CID 4512986

IUPACN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O4S/c1-28-17-11-9-15(10-12-17)13-20(26)24-25-22(30)23-21(27)14-29-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyRPYUYQHLLFQKBP-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.49
Rot. Bonds6

About N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 4512986) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID4512986
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O4S/c1-28-17-11-9-15(10-12-17)13-20(26)24-25-22(30)23-21(27)14-29-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H,24,26)(H2,23,25,27,30)
InChIKeyRPYUYQHLLFQKBP-UHFFFAOYSA-N
XLogP2.49
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.49
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

2-(4-methoxyphenyl)-N'-(2-naphthalen-1-yloxyacetyl)acetohydrazide
CID 3488640
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
N-[2-(4-methoxyphenyl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 748766
N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312
N-(4-methoxyphenyl)-2-naphthalen-1-yloxyacetamide
CID 835733
N-[(4-methylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3388367
1-[(2-naphthalen-1-yloxyacetyl)amino]-3-propylthiourea
CID 40648338
(E)-3-(4-ethoxyphenyl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 17227671

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 4512986) is N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is COc1ccc(CC(=O)NNC(=S)NC(=O)COc2cccc3ccccc23)cc1.
What is the InChIKey of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is RPYUYQHLLFQKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-28-17-11-9-15(10-12-17)13-20(26)24-25-22(30)23-21(27)14-29-19-8-4-6-16-5-2-3-7-18(16)19/h2-12H,13-14H2,1H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 423.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 4512986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).