N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide

C21H20N4O2S — CID 87654266

IUPACN-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide
SMILESCc1cc(Oc2ccnc(N)c2)ccc1NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-14-11-16(27-17-9-10-23-19(22)13-17)7-8-18(14)24-21(28)25-20(26)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,22,23)(H2,24,25,26,28)
InChIKeyROUMQTPEKLCVCS-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.82
Rot. Bonds5

About N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide

N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87654266) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID87654266
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide
SMILESCc1cc(Oc2ccnc(N)c2)ccc1NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-14-11-16(27-17-9-10-23-19(22)13-17)7-8-18(14)24-21(28)25-20(26)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,22,23)(H2,24,25,26,28)
InChIKeyROUMQTPEKLCVCS-UHFFFAOYSA-N
XLogP3.82
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]carbamothioyl]-2-phenylacetamide
CID 87651828
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59011630
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 25195958
N-[(2-methylphenyl)carbamothioyl]-2-[4-[2-[(2-methylphenyl)carbamothioylamino]-2-oxoethoxy]phenoxy]acetamide
CID 3644357
[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl] N-benzylcarbamate
CID 91573991
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 916544
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-[(2-methoxy-4-thieno[3,2-b]pyridin-7-ylsulfanylphenyl)carbamothioyl]-2-phenylacetamide
CID 58621943
4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
CID 87651103
N-(phenylcarbamothioyl)-2-(4-propan-2-yloxyphenyl)acetamide
CID 3799684
2-phenyl-N-[(2-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17151053

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide (CID 87654266) is N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide is Cc1cc(Oc2ccnc(N)c2)ccc1NC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is ROUMQTPEKLCVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-11-16(27-17-9-10-23-19(22)13-17)7-8-18(14)24-21(28)25-20(26)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H2,22,23)(H2,24,25,26,28).
What are the key properties of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 392.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87654266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).