N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide

C21H25N3O4S — CID 4946157

IUPACN-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1OCC(C)C
InChIInChI=1S/C21H25N3O4S/c1-14(2)12-27-18-11-7-5-9-16(18)20(26)22-21(29)24-23-19(25)13-28-17-10-6-4-8-15(17)3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeyPMHNOJSUERTHLV-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.74
Rot. Bonds7

About N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide

N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 4946157) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID4946157
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1OCC(C)C
InChIInChI=1S/C21H25N3O4S/c1-14(2)12-27-18-11-7-5-9-16(18)20(26)22-21(29)24-23-19(25)13-28-17-10-6-4-8-15(17)3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeyPMHNOJSUERTHLV-UHFFFAOYSA-N
XLogP2.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.74
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-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946159
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
2-ethoxy-N-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4927101
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-ethoxybenzamide
CID 4927105
2-(2-methoxyphenoxy)-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4506420

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 4946157) is N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1OCC(C)C.
What is the InChIKey of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is PMHNOJSUERTHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14(2)12-27-18-11-7-5-9-16(18)20(26)22-21(29)24-23-19(25)13-28-17-10-6-4-8-15(17)3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4946157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).